3-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 201869
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-16-10-18-19(15-6-4-3-5-7-15)12-30-22(18)14(2)23(16)31-24(29)17(13)11-20(26)25-9-8-21(27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: JYZALRBARZHHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164257779
• PubChem CID: 1762421

CALCULATED PROPERTIES

• Acid pKa: 3.7284374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2827982
• LogD (pH = 7.4): -0.23966123
• Log P: 3.0541313
• Molar Refractivity: 112.9755 cm^3
• Polarizability: 45.553745 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