(1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205327
• Molecular Formular: C27H28ClNO6
• Molecular Mass: 497.96732
• Monoisotopic Mass: 497.1605153
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H28ClNO6/c1-16-20-12-22(28)24(13-23(20)35-27(33)21(16)11-17-5-3-2-4-6-17)34-15-25(30)29-14-18-7-9-19(10-8-18)26(31)32/h2-6,12-13,18-19H,7-11,14-15H2,1H3,(H,29,30)(H,31,32)/t18-,19-
• InChIKey: HONJASKKANWMMO-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261237
• PubChem CID: 1772717

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5381768
• LogD (pH = 7.4): 1.7937658
• Log P: 4.734795
• Molar Refractivity: 130.9401 cm^3
• Polarizability: 50.982883 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds