2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 201906
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCC)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)CCC
• InChI: InChI=1S/C20H25NO6/c1-3-5-7-13-10-19(23)27-17-11-14(8-9-15(13)17)26-12-18(22)21-16(6-4-2)20(24)25/h8-11,16H,3-7,12H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: ZHIQLSFZHQGMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164257816
• PubChem CID: 5132171

CALCULATED PROPERTIES

• Acid pKa: 3.3338945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0167017
• LogD (pH = 7.4): -0.25135508
• Log P: 3.1673443
• Molar Refractivity: 98.6038 cm^3
• Polarizability: 38.40106 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds