(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase ID: 208302
• Molecular Formular: C25H16O5
• Molecular Mass: 396.39154
• Monoisotopic Mass: 396.09977361
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: O=C1/C(=C/C2=Cc3c(OC2)cccc3)/Oc2c1ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H16O5/c26-24-20-11-10-19(29-25(27)17-6-2-1-3-7-17)14-22(20)30-23(24)13-16-12-18-8-4-5-9-21(18)28-15-16/h1-14H,15H2/b23-13-
• InChIKey: WVGZHJZZMIGWRE-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl benzoate

Database IDs

• PubChem SID: 164264212
• PubChem CID: 1783397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7144213
• LogD (pH = 7.4): 4.7144213
• Log P: 4.7144213
• Molar Refractivity: 113.4264 cm^3
• Polarizability: 42.652805 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds