3-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 201788
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-3-4-5-13-10-18(24)26-19-12(2)15(7-6-14(13)19)25-11-16(21)20-9-8-17(22)23/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XGWMVFASBDHWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164257698
• PubChem CID: 1762181

CALCULATED PROPERTIES

• Acid pKa: 3.6110888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4972634
• LogD (pH = 7.4): -0.95721465
• Log P: 2.3819232
• Molar Refractivity: 94.7255 cm^3
• Polarizability: 36.496902 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