4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 207890
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C25H27NO7/c1-14-21(32-13-22(27)26-12-15-3-5-16(6-4-15)24(28)29)10-9-19-18-8-7-17(31-2)11-20(18)25(30)33-23(14)19/h7-11,15-16H,3-6,12-13H2,1-2H3,(H,26,27)(H,28,29)/t15-,16?
• InChIKey: LEDSOKMXRZMUEW-JGIIQEAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263800
• PubChem CID: 1781720

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1585324
• LogD (pH = 7.4): 0.41412133
• Log P: 3.355151
• Molar Refractivity: 119.6951 cm^3
• Polarizability: 47.490334 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds