4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid

C23H21NO4 — CID 163197790

IUPAC4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(C(=O)O)cc2)c(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21NO4/c1-13(2)18-11-19(14-3-7-16(8-4-14)22(25)26)21(24)20(12-18)15-5-9-17(10-6-15)23(27)28/h3-13H,24H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQCJWRZMUPARWKU-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.12
Rot. Bonds5

About 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid

4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid (PubChem CID 163197790) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
PubChem CID163197790
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
SMILESCC(C)c1cc(-c2ccc(C(=O)O)cc2)c(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21NO4/c1-13(2)18-11-19(14-3-7-16(8-4-14)22(25)26)21(24)20(12-18)15-5-9-17(10-6-15)23(27)28/h3-13H,24H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQCJWRZMUPARWKU-UHFFFAOYSA-N
XLogP5.12
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
CID 144851372
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
CID 82541823
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
3,5-di(propan-2-yl)benzoic acid
CID 11958988
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-[2-(1-hydroxyethyl)phenyl]benzoic acid
CID 152687080
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid?
The IUPAC name of 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid (CID 163197790) is 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid?
The canonical SMILES for 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid is CC(C)c1cc(-c2ccc(C(=O)O)cc2)c(N)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid?
The InChIKey is QCJWRZMUPARWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-13(2)18-11-19(14-3-7-16(8-4-14)22(25)26)21(24)20(12-18)15-5-9-17(10-6-15)23(27)28/h3-13H,24H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid?
4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid has a molecular weight of 375.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid is sourced from PubChem (CID 163197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).