2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid

C23H21NO4 — CID 122181105

IUPAC2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid
SMILESCc1cc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C23H21NO4/c1-15-14-18(11-12-21(15)25)17-9-6-16(7-10-17)8-13-22(26)24-20-5-3-2-4-19(20)23(27)28/h2-7,9-12,14,25H,8,13H2,1H3,(H,24,26)(H,27,28)
InChIKeyBKTDKXZVNLFHBJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.64
Rot. Bonds6

About 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 122181105) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid
PubChem CID122181105
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid
SMILESCc1cc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C23H21NO4/c1-15-14-18(11-12-21(15)25)17-9-6-16(7-10-17)8-13-22(26)24-20-5-3-2-4-19(20)23(27)28/h2-7,9-12,14,25H,8,13H2,1H3,(H,24,26)(H,27,28)
InChIKeyBKTDKXZVNLFHBJ-UHFFFAOYSA-N
XLogP4.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid (CID 122181105) is 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid is Cc1cc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is BKTDKXZVNLFHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-15-14-18(11-12-21(15)25)17-9-6-16(7-10-17)8-13-22(26)24-20-5-3-2-4-19(20)23(27)28/h2-7,9-12,14,25H,8,13H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 375.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 122181105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).