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

• ChemBase ID: 207570
• Molecular Formular: C20H22ClNO6
• Molecular Mass: 407.84478
• Monoisotopic Mass: 407.11356511
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)Cl
• Canonical SMILES: O=C(COc1cc2oc(=O)cc(c2cc1Cl)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H22ClNO6/c1-11-6-19(24)28-16-8-17(15(21)7-14(11)16)27-10-18(23)22-9-12-2-4-13(5-3-12)20(25)26/h6-8,12-13H,2-5,9-10H2,1H3,(H,22,23)(H,25,26)/t12-,13-
• InChIKey: PRIXVYSKRRCDSF-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263480
• PubChem CID: 1780127

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5642537
• LogD (pH = 7.4): -0.1801574
• Log P: 2.7608721
• Molar Refractivity: 101.887 cm^3
• Polarizability: 39.626137 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