(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylbenzoate

• ChemBase ID: 201459
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(C)cccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccccc2C)cc(c1OC)OC
• InChI: InChI=1S/C26H22O7/c1-15-7-5-6-8-18(15)26(28)32-17-9-10-19-20(14-17)33-21(24(19)27)11-16-12-22(29-2)25(31-4)23(13-16)30-3/h5-14H,1-4H3/b21-11-
• InChIKey: XQOZMCYVRLOQRI-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methylbenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-methylbenzoate

Database IDs

• PubChem SID: 164257369
• PubChem CID: 1760017

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.904117
• LogD (pH = 7.4): 4.904117
• Log P: 4.904117
• Molar Refractivity: 123.28 cm^3
• Polarizability: 46.752922 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds