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

• ChemBase ID: 10826
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-20-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15(18)19/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: OJWGTYNLVIETLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-(3-Methoxyphenylcarbamoyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD00683438
• PubChem SID: 160974133
• PubChem CID: 2857057

CALCULATED PROPERTIES

• Acid pKa: 3.986052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8666541
• LogD (pH = 7.4): -0.7774841
• Log P: 2.3895316
• Molar Refractivity: 74.8263 cm^3
• Polarizability: 28.588213 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false