5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid

C24H31NO3 — CID 170344781

IUPAC5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1C
InChIInChI=1S/C24H31NO3/c1-4-5-6-7-8-9-10-19-12-13-20(16-18(19)3)23(26)25-22-14-11-17(2)15-21(22)24(27)28/h11-16H,4-10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyJQMSYNFHQYDHAK-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.16
Rot. Bonds10

About 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid

5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid (PubChem CID 170344781) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
PubChem CID170344781
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1C
InChIInChI=1S/C24H31NO3/c1-4-5-6-7-8-9-10-19-12-13-20(16-18(19)3)23(26)25-22-14-11-17(2)15-21(22)24(27)28/h11-16H,4-10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyJQMSYNFHQYDHAK-UHFFFAOYSA-N
XLogP6.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid
CID 170344591
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978
5-methyl-2-(pyridine-4-carbonylamino)benzoic acid
CID 24701556
5-methyl-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 24702059
5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzoic acid
CID 106752492
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-heptadecylterephthalic acid
CID 19597057

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid (CID 170344781) is 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid is CCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1C.
What is the InChIKey of 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid?
The InChIKey is JQMSYNFHQYDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-5-6-7-8-9-10-19-12-13-20(16-18(19)3)23(26)25-22-14-11-17(2)15-21(22)24(27)28/h11-16H,4-10H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid?
5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid has a molecular weight of 381.52 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 170344781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).