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

• ChemBase ID: 210204
• Molecular Formular: C26H29NO7
• Molecular Mass: 467.51096
• Monoisotopic Mass: 467.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC[C@H]1CCC(C(=O)O)CC1)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C26H29NO7/c1-14-22(33-15(2)24(28)27-13-16-4-6-17(7-5-16)25(29)30)11-10-20-19-9-8-18(32-3)12-21(19)26(31)34-23(14)20/h8-12,15-17H,4-7,13H2,1-3H3,(H,27,28)(H,29,30)/t15?,16-,17?
• InChIKey: UNQWRJQUEITUOQ-YAUDXCEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266114
• PubChem CID: 4836381

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5925877
• LogD (pH = 7.4): 0.88141996
• Log P: 3.9239151
• Molar Refractivity: 124.189 cm^3
• Polarizability: 49.3274 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