(1r,4r)-4-{[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 205812
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)cccc3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2cccc1)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H27NO6/c1-14-21(12-11-19-18-5-3-4-6-20(18)25(30)32-22(14)19)31-15(2)23(27)26-13-16-7-9-17(10-8-16)24(28)29/h3-6,11-12,15-17H,7-10,13H2,1-2H3,(H,26,27)(H,28,29)/t15?,16-,17-
• InChIKey: AWLOHOKCXNGHMM-ATBAIXNZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261722
• PubChem CID: 3717803

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.750259
• LogD (pH = 7.4): 1.0390912
• Log P: 4.0815864
• Molar Refractivity: 117.7258 cm^3
• Polarizability: 46.799778 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds