(1r,4r)-4-({2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205948
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-2-14-9-20(24)28-18-10-16(7-8-17(14)18)27-12-19(23)22-11-13-3-5-15(6-4-13)21(25)26/h7-10,13,15H,2-6,11-12H2,1H3,(H,22,23)(H,25,26)/t13-,15-
• InChIKey: VAINHEDGSJOOKU-CTYIDZIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261858
• PubChem CID: 1806236

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4047778
• LogD (pH = 7.4): -0.33963335
• Log P: 2.601396
• Molar Refractivity: 101.6832 cm^3
• Polarizability: 39.51709 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds