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

• ChemBase ID: 199142
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H23NO6/c1-12-15(4)31-22-14(3)23-18(10-17(12)22)13(2)19(25(30)32-23)11-20(27)26-21(24(28)29)16-8-6-5-7-9-16/h5-10,21H,11H2,1-4H3,(H,26,27)(H,28,29)
• InChIKey: WHABIQDFZVOFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255052
• PubChem CID: 4594138

CALCULATED PROPERTIES

• Acid pKa: 3.386156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7184964
• LogD (pH = 7.4): 0.41292918
• Log P: 3.8193052
• Molar Refractivity: 117.6887 cm^3
• Polarizability: 45.888508 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