6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 27586
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: C(=O)(C1C(C(=O)O)CC=CC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)
• InChIKey: VLXCELORZFJXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-{[(4-Acetylphenyl)amino]carbonyl}cyclohex-3-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02090930
• PubChem SID: 160990893
• PubChem CID: 4177238

CALCULATED PROPERTIES

• Acid pKa: 4.0293503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2616046
• LogD (pH = 7.4): -1.3990655
• Log P: 1.7429287
• Molar Refractivity: 79.8825 cm^3
• Polarizability: 29.557827 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