(1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 204599
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C24H31NO6/c1-3-4-5-18-12-22(27)31-20-11-15(2)10-19(23(18)20)30-14-21(26)25-13-16-6-8-17(9-7-16)24(28)29/h10-12,16-17H,3-9,13-14H2,1-2H3,(H,25,26)(H,28,29)/t16-,17-
• InChIKey: RCJINVKJESWGOW-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260509
• PubChem CID: 1769154

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8073363
• LogD (pH = 7.4): 1.0629253
• Log P: 4.003955
• Molar Refractivity: 115.9264 cm^3
• Polarizability: 44.946377 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