2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 198090
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C20H25NO6/c1-4-6-7-15(20(24)25)21-17(22)11-26-16-9-8-14-13(5-2)10-18(23)27-19(14)12(16)3/h8-10,15H,4-7,11H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: AFAYYSBPZRDRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164254000
• PubChem CID: 3252584

CALCULATED PROPERTIES

• Acid pKa: 3.5426826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2855929
• LogD (pH = 7.4): -0.12599741
• Log P: 3.236197
• Molar Refractivity: 99.044 cm^3
• Polarizability: 38.328743 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