2-{[3-(2-methoxyethoxy)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23627
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-22-9-10-23-13-6-4-5-12(11-13)18-16(19)14-7-2-3-8-15(14)17(20)21/h4-6,11,14-15H,2-3,7-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: AOMPZGUGHVKHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methoxyethoxy)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[3-(2-methoxyethoxy)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-{[3-(2-Methoxyethoxy)anilino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD08720625
• PubChem SID: 160986934
• PubChem CID: 17169813

CALCULATED PROPERTIES

• Acid pKa: 3.9834645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81719244
• LogD (pH = 7.4): -0.82592165
• Log P: 2.3425562
• Molar Refractivity: 85.8698 cm^3
• Polarizability: 32.978123 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false