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

C23H21NO3 — CID 11710202

IUPAC2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
SMILESCc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C23H21NO3/c1-16-5-4-6-19(15-16)18-12-9-17(10-13-18)11-14-22(25)24-21-8-3-2-7-20(21)23(26)27/h2-10,12-13,15H,11,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyLFXWFRARASSVPY-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.93
Rot. Bonds6

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

2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11710202) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
PubChem CID11710202
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
SMILESCc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C23H21NO3/c1-16-5-4-6-19(15-16)18-12-9-17(10-13-18)11-14-22(25)24-21-8-3-2-7-20(21)23(26)27/h2-10,12-13,15H,11,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyLFXWFRARASSVPY-UHFFFAOYSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid (CID 11710202) is 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid is Cc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is LFXWFRARASSVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-16-5-4-6-19(15-16)18-12-9-17(10-13-18)11-14-22(25)24-21-8-3-2-7-20(21)23(26)27/h2-10,12-13,15H,11,14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11710202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).