(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase ID: 201957
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O)OC
• InChI: InChI=1S/C25H20O6/c1-15-7-4-5-8-16(15)13-22-24(26)18-12-11-17(14-21(18)31-22)30-25(27)23-19(28-2)9-6-10-20(23)29-3/h4-14H,1-3H3/b22-13-
• InChIKey: SIGYDCPBMSTYAE-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257867
• PubChem CID: 1762631

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: 44.226315 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