ContaminantDB: 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:52:05 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044197

Identification

Common Name

2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄N₂O₃

Average Molecular Mass

518.657 g/mol

Monoisotopic Mass

518.257 g/mol

CAS Registry Number

70516-41-5

IUPAC Name

3'-[ethyl(3-methylbutyl)amino]-6'-methyl-7'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

Traditional Name

3'-[ethyl(3-methylbutyl)amino]-6'-methyl-7'-(phenylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one

SMILES

CCN(CCC(C)C)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(C)C(NC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3

InChI Key

HUSIBQLZEMMTCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzofuranone
Phthalide
Isobenzofuranone
Isocoumaran
Isobenzofuran
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Ether
Secondary amine
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.77	ALOGPS
logP	8.52	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.39 m³·mol⁻¹	ChemAxon
Polarizability	60.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1500290000-c23b91b68b49d133653c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-8602930000-4075448032cb69a54d67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9600000000-fcc3589a48793d6f3ea0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000290000-8f509020ac2cde64caeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-1000930000-874ec4e26caf385f8149	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3012900000-cffbc895cd1b9df31a94	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

112209

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (CHEM044197)

Structure for CHEM044197: 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one