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

• ChemBase ID: 200913
• Molecular Formular: C27H26O6
• Molecular Mass: 446.49174
• Monoisotopic Mass: 446.17293855
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2cc(C)ccc2C)cc(c1OC)OC
• InChI: InChI=1S/C27H26O6/c1-16-6-7-17(2)19(10-16)15-32-20-8-9-21-22(14-20)33-23(26(21)28)11-18-12-24(29-3)27(31-5)25(13-18)30-4/h6-14H,15H2,1-5H3/b23-11-
• InChIKey: KSASGEDCUMBJKG-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256823
• PubChem CID: 1805947

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: 48.460236 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