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

• ChemBase ID: 207556
• Molecular Formular: C23H28ClNO6
• Molecular Mass: 449.92452
• Monoisotopic Mass: 449.1605153
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H28ClNO6/c1-2-3-4-16-9-22(27)31-19-11-20(18(24)10-17(16)19)30-13-21(26)25-12-14-5-7-15(8-6-14)23(28)29/h9-11,14-15H,2-8,12-13H2,1H3,(H,25,26)(H,28,29)/t14-,15-
• InChIKey: FDQZIAJMTCXURQ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263466
• PubChem CID: 1780094

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8979597
• LogD (pH = 7.4): 1.1535486
• Log P: 4.0945783
• Molar Refractivity: 115.69 cm^3
• Polarizability: 45.112762 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds