(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase ID: 201990
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-27-19-11-8-15(12-21(19)28-2)13-22-23(25)18-10-9-17(14-20(18)30-22)29-24(26)16-6-4-3-5-7-16/h3-14H,1-2H3/b22-13-
• InChIKey: ZDWAISJMUITTPQ-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl benzoate

Database IDs

• PubChem SID: 164257900
• PubChem CID: 1762712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.548367
• LogD (pH = 7.4): 4.548367
• Log P: 4.548367
• Molar Refractivity: 111.7756 cm^3
• Polarizability: 42.45914 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds