4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 209760
• Molecular Formular: C27H37NO6
• Molecular Mass: 471.58578
• Monoisotopic Mass: 471.26208791
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C27H37NO6/c1-4-5-6-7-8-22-17(2)21-13-14-23(18(3)25(21)34-27(22)32)33-16-24(29)28-15-19-9-11-20(12-10-19)26(30)31/h13-14,19-20H,4-12,15-16H2,1-3H3,(H,28,29)(H,30,31)/t19-,20?
• InChIKey: VWOOUTZXHHVCRN-ULHFLLESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164265670
• PubChem CID: 4835840

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0920243
• LogD (pH = 7.4): 2.347613
• Log P: 5.288643
• Molar Refractivity: 129.4855 cm^3
• Polarizability: 50.455185 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds