(2E)-N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide

• ChemBase ID: 218199
• Molecular Formular: C28H21NO4
• Molecular Mass: 435.47064
• Monoisotopic Mass: 435.14705816
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)CC)c(c2c(o1)cccc2)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1NC(=O)/C=C/c1ccccc1)cccc2
• InChI: InChI=1S/C28H21NO4/c1-2-18-12-14-24-21(16-18)22(17-26(31)32-24)28-27(20-10-6-7-11-23(20)33-28)29-25(30)15-13-19-8-4-3-5-9-19/h3-17H,2H2,1H3,(H,29,30)/b15-13+
• InChIKey: ZQDXPTPUKSKHDS-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(6-ethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(6-ethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164274109
• PubChem CID: 16408177

CALCULATED PROPERTIES

• Acid pKa: 11.712551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.850815
• LogD (pH = 7.4): 5.850795
• Log P: 5.8508153
• Molar Refractivity: 138.7413 cm^3
• Polarizability: 49.44219 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds