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

• ChemBase ID: 206507
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C30H25NO6/c1-16-21-14-23-25(19-10-6-4-7-11-19)18(3)36-28(23)17(2)27(21)37-30(35)22(16)15-24(32)31-26(29(33)34)20-12-8-5-9-13-20/h4-14,26H,15H2,1-3H3,(H,31,32)(H,33,34)
• InChIKey: IVZUZOQBVDDKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262417
• PubChem CID: 3748436

CALCULATED PROPERTIES

• Acid pKa: 3.3819962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8483279
• LogD (pH = 7.4): 1.5457107
• Log P: 4.9531093
• Molar Refractivity: 137.7837 cm^3
• Polarizability: 55.073208 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