4-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 199603
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCCC(=O)O)C)C)C
• Canonical SMILES: CC(C(=O)NCCCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-10-11(2)19(24)26-17-12(3)15(8-7-14(10)17)25-13(4)18(23)20-9-5-6-16(21)22/h7-8,13H,5-6,9H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: HDHZUYKCECICBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164255513
• PubChem CID: 3836898

CALCULATED PROPERTIES

• Acid pKa: 3.9390552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73311836
• LogD (pH = 7.4): -0.89178336
• Log P: 2.301193
• Molar Refractivity: 94.5285 cm^3
• Polarizability: 36.496655 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