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

• ChemBase ID: 198796
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-3-5-13-10-18(24)26-19-12(2)15(8-7-14(13)19)25-11-16(21)20-9-4-6-17(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XKTMZCHHJCAZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254706
• PubChem CID: 1753541

CALCULATED PROPERTIES

• Acid pKa: 3.823048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5460776
• LogD (pH = 7.4): -1.0256305
• Log P: 2.2260156
• Molar Refractivity: 94.8795 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