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

• ChemBase ID: 207567
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-2-13-7-20(25)29-17-9-18(16(22)8-15(13)17)28-11-19(24)23-10-12-3-5-14(6-4-12)21(26)27/h7-9,12,14H,2-6,10-11H2,1H3,(H,23,24)(H,26,27)/t12-,14-
• InChIKey: LJPREBXHNZWEQC-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263477
• PubChem CID: 1780119

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0088224
• LogD (pH = 7.4): 0.26441127
• Log P: 3.2054408
• Molar Refractivity: 106.488 cm^3
• Polarizability: 41.45362 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds