ContaminantDB: ethyl 3-oxo-4-(2-(tritylamino)ethoxy)butanoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:37:41 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043134

Identification

Common Name

ethyl 3-oxo-4-(2-(tritylamino)ethoxy)butanoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 3-oxo-4-{2-[(triphenylmethyl)amino]ethoxy}butanoic acid	Generator

Chemical Formula

C₂₇H₂₉NO₄

Average Molecular Mass

431.532 g/mol

Monoisotopic Mass

431.210 g/mol

CAS Registry Number

156366-26-6

IUPAC Name

ethyl 3-oxo-4-{2-[(triphenylmethyl)amino]ethoxy}butanoate

Traditional Name

ethyl 3-oxo-4-{2-[(triphenylmethyl)amino]ethoxy}butanoate

SMILES

CCOC(=O)CC(=O)COCCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H29NO4/c1-2-32-26(30)20-25(29)21-31-19-18-28-27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,28H,2,18-21H2,1H3

InChI Key

QPDGJJOCZFBVLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Beta-keto acid
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Keto acid
1,3-dicarbonyl compound
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Secondary amine
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00015 g/L	ALOGPS
logP	4.47	ALOGPS
logP	5.12	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	7.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	48.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-01qi-1034900000-d7963901120adc5afc42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9255100000-5046ca153ed81e3dbf9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-4090000000-06e869bc6f9887abeea1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3029600000-c2374ab0c12927e8cc01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9138100000-c6499b99a8d3e3de97a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kfy-9044000000-4ea81cc06f4a6b70a88b	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

11258994

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

ethyl 3-oxo-4-(2-(tritylamino)ethoxy)butanoate (CHEM043134)

Structure for CHEM043134: ethyl 3-oxo-4-(2-(tritylamino)ethoxy)butanoate