4-({2-[(6-ethyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 208966
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CC)OCC(=O)NC[C@@H]1CCC(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-2-18-12-22-21(19-6-4-3-5-7-19)13-26(30)34-24(22)14-23(18)33-16-25(29)28-15-17-8-10-20(11-9-17)27(31)32/h3-7,12-14,17,20H,2,8-11,15-16H2,1H3,(H,28,29)(H,31,32)/t17-,20?
• InChIKey: KNBGYUXCXDOOSX-BRHPINETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(6-ethyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264876
• PubChem CID: 4834978

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0520031
• LogD (pH = 7.4): 1.307592
• Log P: 4.2486215
• Molar Refractivity: 135.9951 cm^3
• Polarizability: 48.985966 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds