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

• ChemBase ID: 199151
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CCC)C
• InChI: InChI=1S/C21H27NO6/c1-5-7-14-11-18(23)28-19-12(3)17(10-9-15(14)19)27-13(4)20(24)22-16(8-6-2)21(25)26/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)
• InChIKey: FCDWTWTWEDBVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255061
• PubChem CID: 5221734

CALCULATED PROPERTIES

• Acid pKa: 3.5412798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8530064
• LogD (pH = 7.4): 0.4423188
• Log P: 3.8049612
• Molar Refractivity: 103.5379 cm^3
• Polarizability: 40.161583 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