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

• ChemBase ID: 200097
• Molecular Formular: C27H26O6
• Molecular Mass: 446.49174
• Monoisotopic Mass: 446.17293855
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C27H26O6/c1-16-6-7-17(2)19(12-16)15-32-20-9-10-21-23(14-20)33-24(25(21)28)13-18-8-11-22(29-3)27(31-5)26(18)30-4/h6-14H,15H2,1-5H3/b24-13-
• InChIKey: HLXLSHVDGRILLH-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256007
• PubChem CID: 1805016

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: 48.46174 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