(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200448
• Molecular Formular: C27H26O6
• Molecular Mass: 446.49174
• Monoisotopic Mass: 446.17293855
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1cc(C)ccc1C)OC
• InChI: InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-23(13-20)33-26(27(21)28)12-18-11-24(30-4)25(31-5)14-22(18)29-3/h6-14H,15H2,1-5H3/b26-12-
• InChIKey: VTCLAYRVPPCBBN-ZRGSRPPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256358
• PubChem CID: 1757900

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.322905
• LogD (pH = 7.4): 5.322905
• Log P: 5.322905
• Molar Refractivity: 127.5941 cm^3
• Polarizability: 48.459362 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds