(2E)-N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-3-phenylprop-2-enamide

• ChemBase ID: 218370
• Molecular Formular: C29H21NO4
• Molecular Mass: 447.48134
• Monoisotopic Mass: 447.14705816
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)c(c2c(o1)cccc2)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1c2ccccc2oc1c1cc(=O)oc2c1cc1CCCc1c2)/C=C/c1ccccc1
• InChI: InChI=1S/C29H21NO4/c31-26(14-13-18-7-2-1-3-8-18)30-28-21-11-4-5-12-24(21)34-29(28)23-17-27(32)33-25-16-20-10-6-9-19(20)15-22(23)25/h1-5,7-8,11-17H,6,9-10H2,(H,30,31)/b14-13+
• InChIKey: AYJBTECUFDWTBV-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(2-{2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164274280
• PubChem CID: 16408338

CALCULATED PROPERTIES

• Acid pKa: 11.712677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9005103
• LogD (pH = 7.4): 5.9004903
• Log P: 5.900511
• Molar Refractivity: 141.9803 cm^3
• Polarizability: 50.47129 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds