2-[(3-acetylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 27592
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H19NO4/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9,13-14H,2-3,7-8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: MLPFDTLCMOBABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-acetylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(3-acetylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[(3-Acetylphenyl)amino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01034773
• PubChem SID: 160990899
• PubChem CID: 3643726

CALCULATED PROPERTIES

• Acid pKa: 3.9176834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5161949
• LogD (pH = 7.4): -1.0995154
• Log P: 2.1048505
• Molar Refractivity: 78.7659 cm^3
• Polarizability: 29.804272 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false