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

• ChemBase ID: 199342
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCCCC(=O)O)C
• Canonical SMILES: CC(C(=O)NCCCC(=O)O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6/c1-4-13-10-17(23)26-18-11(2)15(8-7-14(13)18)25-12(3)19(24)20-9-5-6-16(21)22/h7-8,10,12H,4-6,9H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: UMCAGIBYYQWPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255252
• PubChem CID: 3739753

CALCULATED PROPERTIES

• Acid pKa: 3.9396958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78275317
• LogD (pH = 7.4): -0.84241974
• Log P: 2.3502111
• Molar Refractivity: 94.7724 cm^3
• Polarizability: 36.49677 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds