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

• ChemBase ID: 204962
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)25(29)30)15-31-19-10-11-20-21(17-4-2-1-3-5-17)13-24(28)32-22(20)12-19/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,29,30)/t16-,18-
• InChIKey: CSVNPYRZUMFKON-SAABIXHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260872
• PubChem CID: 3337153

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.094013
• LogD (pH = 7.4): 0.34960195
• Log P: 3.2906315
• Molar Refractivity: 126.3529 cm^3
• Polarizability: 45.38756 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