3-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase ID: 210683
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-3-5-15(6-4-13)19-12-30-20-11-21-16(9-18(19)20)14(2)17(24(29)31-21)10-22(26)25-8-7-23(27)28/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: DVBINUXPEYEXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164266593
• PubChem CID: 2161938

CALCULATED PROPERTIES

• Acid pKa: 3.7090347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2640517
• LogD (pH = 7.4): -0.24768026
• Log P: 3.0541313
• Molar Refractivity: 112.9755 cm^3
• Polarizability: 45.551952 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds