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

• ChemBase ID: 206574
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-16-10-18-20(30-14(2)23(18)15-6-4-3-5-7-15)12-19(16)31-24(29)17(13)11-21(26)25-9-8-22(27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: BAIPGLYJVOUWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164262484
• PubChem CID: 1776016

CALCULATED PROPERTIES

• Acid pKa: 3.7095382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.950678
• LogD (pH = 7.4): -0.5613349
• Log P: 2.740271
• Molar Refractivity: 113.084 cm^3
• Polarizability: 45.5512 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