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

• ChemBase ID: 207406
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-14-7-16(22)18(28-2)9-17(14)29-21(27)15(11)8-19(24)23-10-12-3-5-13(6-4-12)20(25)26/h7,9,12-13H,3-6,8,10H2,1-2H3,(H,23,24)(H,25,26)/t12-,13-
• InChIKey: XBJJVDDFZCNLAZ-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263316
• PubChem CID: 1779684

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7344248
• LogD (pH = 7.4): -0.031158268
• Log P: 2.8027663
• Molar Refractivity: 106.4259 cm^3
• Polarizability: 41.45358 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