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

• ChemBase ID: 199914
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H20O6/c1-15-4-7-17(8-5-15)25(27)30-18-9-10-19-21(14-18)31-23(24(19)26)13-16-6-11-20(28-2)22(12-16)29-3/h4-14H,1-3H3/b23-13-
• InChIKey: KLMCRRMMBBZYAO-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255824
• PubChem CID: 1756627

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0617886
• LogD (pH = 7.4): 5.0617886
• Log P: 5.0617886
• Molar Refractivity: 116.8168 cm^3
• Polarizability: 44.22237 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds