(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate

• ChemBase ID: 202031
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O
• InChI: InChI=1S/C26H20O6/c1-29-19-10-5-9-18(15-19)26(28)31-20-13-14-21-24(16-20)32-23(25(21)27)12-6-8-17-7-3-4-11-22(17)30-2/h3-16H,1-2H3/b8-6+,23-12-
• InChIKey: GJIBXGDDPKVINT-ZSVMCKMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164257941
• PubChem CID: 1762877

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.075583
• LogD (pH = 7.4): 5.075583
• Log P: 5.075583
• Molar Refractivity: 122.0942 cm^3
• Polarizability: 45.900852 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds