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

• ChemBase ID: 195788
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCC)CCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CCC
• InChI: InChI=1S/C20H25NO6/c1-3-5-7-16(20(24)25)21-18(22)12-26-14-8-9-15-13(6-4-2)10-19(23)27-17(15)11-14/h8-11,16H,3-7,12H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: AFYRLTWTNUGFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164251698
• PubChem CID: 3603488

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.23012117
• Log P: 3.1673443
• Molar Refractivity: 98.6038 cm^3
• Polarizability: 38.401062 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.4211779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1000352

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds