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

• ChemBase ID: 199800
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H21NO6/c1-12-11-30-21-14(3)22-17(9-16(12)21)13(2)18(24(29)31-22)10-19(26)25-20(23(27)28)15-7-5-4-6-8-15/h4-9,11,20H,10H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: NSCPCSMEWKVXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255710
• PubChem CID: 3715294

CALCULATED PROPERTIES

• Acid pKa: 3.3833494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.516255
• LogD (pH = 7.4): 0.21267739
• Log P: 3.619744
• Molar Refractivity: 112.539 cm^3
• Polarizability: 44.127163 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds