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

• ChemBase ID: 201900
• Molecular Formular: C25H22N2O7
• Molecular Mass: 462.45138
• Monoisotopic Mass: 462.14270105
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C25H22N2O7/c1-13-16-8-18-19(15-6-4-3-5-7-15)12-33-23(18)14(2)24(16)34-25(32)17(13)9-20(28)26-10-21(29)27-11-22(30)31/h3-8,12H,9-11H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: ZFSPODLBRILYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257810
• PubChem CID: 1762484

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18840966
• LogD (pH = 7.4): -1.6329681
• Log P: 1.7118353
• Molar Refractivity: 121.0796 cm^3
• Polarizability: 48.614334 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds