2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid

C33H24F3NO3 — CID 145193725

IUPAC2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H24F3NO3/c1-40-25-18-14-22(15-19-25)26-27(20-8-4-2-5-9-20)29(23-12-16-24(17-13-23)33(34,35)36)31(37)30(32(38)39)28(26)21-10-6-3-7-11-21/h2-19H,37H2,1H3,(H,38,39)
InChIKeyWABUGNWCSOFSHV-UHFFFAOYSA-N
MW539.55 g/mol
LogP8.66
Rot. Bonds6

About 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid

2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 145193725) has the molecular formula C33H24F3NO3 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID145193725
Molecular FormulaC33H24F3NO3
Molecular Weight539.55 g/mol
Exact Mass539.17
IUPAC Name2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H24F3NO3/c1-40-25-18-14-22(15-19-25)26-27(20-8-4-2-5-9-20)29(23-12-16-24(17-13-23)33(34,35)36)31(37)30(32(38)39)28(26)21-10-6-3-7-11-21/h2-19H,37H2,1H3,(H,38,39)
InChIKeyWABUGNWCSOFSHV-UHFFFAOYSA-N
XLogP8.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-7-tert-butyl-3-hydroxynaphthalene-2-carboxylate
CID 176436961
[4-Amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924399
[4-Amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone
CID 134924403
[4-Amino-3-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924490
2-Amino-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 82573151
4-Amino-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxylic acid
CID 89350076
4'-Amino-4,4''-difluoro-5'-methoxy-[1,1';2',1'']terphenyl-3'-carboxylic acid
CID 118623141
2-Amino-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122622683
Methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 122622717
2-Amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122623100
2-[(4-Phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122623417
2-[[4-(4-Fluorophenyl)benzoyl]amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122633917

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid (CID 145193725) is 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid is COc1ccc(-c2c(-c3ccccc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is WABUGNWCSOFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3NO3/c1-40-25-18-14-22(15-19-25)26-27(20-8-4-2-5-9-20)29(23-12-16-24(17-13-23)33(34,35)36)31(37)30(32(38)39)28(26)21-10-6-3-7-11-21/h2-19H,37H2,1H3,(H,38,39).
What are the key properties of 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 539.55 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methoxyphenyl)-4,6-diphenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 145193725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).