4-({2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 209354
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)NC[C@@H]1CCC(C(=O)O)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)24(28)29)15-31-20-11-10-19-12-21(17-4-2-1-3-5-17)25(30)32-22(19)13-20/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,28,29)/t16-,18?
• InChIKey: XYKMEDUGXHOUKH-KCKOCUFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(2-oxo-3-phenylchromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164265264
• PubChem CID: 1786328

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3289022
• LogD (pH = 7.4): 0.5844912
• Log P: 3.5255208
• Molar Refractivity: 117.2523 cm^3
• Polarizability: 45.459496 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