(1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 205295
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H29NO7/c1-16-23(34-15-24(29)28-14-17-3-5-19(6-4-17)27(31)32)12-11-21-22(13-25(30)35-26(16)21)18-7-9-20(33-2)10-8-18/h7-13,17,19H,3-6,14-15H2,1-2H3,(H,28,29)(H,31,32)/t17-,19-
• InChIKey: SYEOCUOTXUJMEV-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261205
• PubChem CID: 1772618

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.449763
• LogD (pH = 7.4): 0.70535207
• Log P: 3.6463816
• Molar Refractivity: 137.8573 cm^3
• Polarizability: 49.684772 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