(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199255
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O5/c1-27-18-9-7-16(8-10-18)13-23-24(26)20-12-11-19(14-22(20)29-23)28-15-21(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3/b23-13-
• InChIKey: JTZIJBZFFULERR-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255165
• PubChem CID: 1754783

CALCULATED PROPERTIES

• Acid pKa: 16.67123
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.119154
• LogD (pH = 7.4): 4.119154
• Log P: 4.119154
• Molar Refractivity: 109.8744 cm^3
• Polarizability: 41.7888 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds