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

• ChemBase ID: 209415
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C24H25NO7/c1-30-16-6-8-18-19-9-7-17(11-21(19)32-24(29)20(18)10-16)31-13-22(26)25-12-14-2-4-15(5-3-14)23(27)28/h6-11,14-15H,2-5,12-13H2,1H3,(H,25,26)(H,27,28)/t14-,15?
• InChIKey: MQGHBBGWYHTZHS-DYKSRFSFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265325
• PubChem CID: 1786550

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.645111
• LogD (pH = 7.4): -0.099300064
• Log P: 2.8417294
• Molar Refractivity: 114.6539 cm^3
• Polarizability: 45.727448 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