4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid

C27H23NO2 — CID 144851372

IUPAC4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c(N)c(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H23NO2/c1-17-3-7-19(8-4-17)23-15-24(20-9-5-18(2)6-10-20)26(28)25(16-23)21-11-13-22(14-12-21)27(29)30/h3-16H,28H2,1-2H3,(H,29,30)
InChIKeyQKQNVCSZVNAPRH-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.58
Rot. Bonds4

About 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid

4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid (PubChem CID 144851372) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
PubChem CID144851372
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c(N)c(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H23NO2/c1-17-3-7-19(8-4-17)23-15-24(20-9-5-18(2)6-10-20)26(28)25(16-23)21-11-13-22(14-12-21)27(29)30/h3-16H,28H2,1-2H3,(H,29,30)
InChIKeyQKQNVCSZVNAPRH-UHFFFAOYSA-N
XLogP6.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-amino-3,5-bis(4-methylphenyl)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

4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
CID 163197790
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132838127
acetic acid;4-methylbenzoic acid
CID 68925030
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid (CID 144851372) is 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid is Cc1ccc(-c2cc(-c3ccc(C)cc3)c(N)c(-c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid?
The InChIKey is QKQNVCSZVNAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-17-3-7-19(8-4-17)23-15-24(20-9-5-18(2)6-10-20)26(28)25(16-23)21-11-13-22(14-12-21)27(29)30/h3-16H,28H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid?
4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 144851372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).