(1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 206961
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H27NO7/c1-32-19-8-6-17(7-9-19)22-13-25(29)34-23-12-20(10-11-21(22)23)33-15-24(28)27-14-16-2-4-18(5-3-16)26(30)31/h6-13,16,18H,2-5,14-15H2,1H3,(H,27,28)(H,30,31)/t16-,18-
• InChIKey: ZMGPMCNHOUGQGK-SAABIXHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262871
• PubChem CID: 1777678

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9363418
• LogD (pH = 7.4): 0.1919307
• Log P: 3.1329603
• Molar Refractivity: 132.8161 cm^3
• Polarizability: 47.922646 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds