(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 200272
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O
• InChI: InChI=1S/C27H22O7/c1-30-21-9-5-4-7-17(21)8-6-10-23-26(28)20-13-12-19(16-24(20)34-23)33-27(29)18-11-14-22(31-2)25(15-18)32-3/h4-16H,1-3H3/b8-6+,23-10-
• InChIKey: CMLRCTFWSPLTSV-JMESJSMXSA-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 3,4-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164256182
• PubChem CID: 1757439

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9179115
• LogD (pH = 7.4): 4.9179115
• Log P: 4.9179115
• Molar Refractivity: 128.5574 cm^3
• Polarizability: 48.426044 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds