4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 199544
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCCCC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C18H21NO6/c1-10-11(2)18(23)25-15-9-13(6-7-14(10)15)24-12(3)17(22)19-8-4-5-16(20)21/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: HSMWYUIMHNQKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164255454
• PubChem CID: 4266037

CALCULATED PROPERTIES

• Acid pKa: 3.9191937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20057112
• LogD (pH = 7.4): -1.4157976
• Log P: 1.7877717
• Molar Refractivity: 89.4873 cm^3
• Polarizability: 34.737865 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds