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

• ChemBase ID: 205380
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(COc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-12(2)21(27)29-17-8-18(16(22)7-15(11)17)28-10-19(24)23-9-13-3-5-14(6-4-13)20(25)26/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,23,24)(H,25,26)/t13-,14-
• InChIKey: TYLFKCCYMUAHSL-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261290
• PubChem CID: 1772922

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9598042
• LogD (pH = 7.4): 0.2153931
• Log P: 3.1564226
• Molar Refractivity: 106.2441 cm^3
• Polarizability: 41.453518 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