ContaminantDB: FR145237

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:27:55 UTC

Update Date

2016-11-09 01:16:03 UTC

Accession Number

CHEM019759

Identification

Common Name

FR145237

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Benzyl-N-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-n'-(2,4,6-trifluorophenyl)carbamimidate	Generator
N-Benzyl-N-((3-(4-chlorophenyl)-5-methyl-2-benzofuranyl)methyl)-n'-(2,4,6-trifluorophenyl)urea	MeSH

Chemical Formula

C₃₀H₂₂ClF₃N₂O₂

Average Molecular Mass

534.960 g/mol

Monoisotopic Mass

534.132 g/mol

CAS Registry Number

146011-65-6

IUPAC Name

N-benzyl-N-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-N'-(2,4,6-trifluorophenyl)carbamimidic acid

Traditional Name

N-benzyl-N-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-N'-(2,4,6-trifluorophenyl)carbamimidic acid

SMILES

CC1=CC2=C(OC(CN(CC3=CC=CC=C3)C(O)=NC3=C(F)C=C(F)C=C3F)=C2C2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

InChI Key

GJRPAGNTTAPJCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
N-phenylurea
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Urea
Carbonic acid derivative
Oxacycle
Organooxygen compound
Organohalogen compound
Organic oxide
Organopnictogen compound
Organochloride
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organofluoride
Organonitrogen 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	0.0056 g/L	ALOGPS
logP	6.78	ALOGPS
logP	8.82	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-0.067	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.12 m³·mol⁻¹	ChemAxon
Polarizability	52.46 Å³	ChemAxon
Number of Rings	5	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	splash10-000i-2002090000-e875c1b91f70c6223213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vo-9547140000-4e8bcec190779bebf421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-5f45a1813819379a42e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0202290000-3034c637eb4755d6132a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03ea-0927460000-e796f3dae5ef40958838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-0941100000-12d69a20af791ea80875	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

9850056

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

FR145237 (CHEM019759)

Structure for CHEM019759: FR145237