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

• ChemBase ID: 199152
• Molecular Formular: C25H21ClO6
• Molecular Mass: 452.88364
• Monoisotopic Mass: 452.10266607
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1c(Cl)cccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2ccccc2Cl)cc(c1OC)OC
• InChI: InChI=1S/C25H21ClO6/c1-28-22-11-15(12-23(29-2)25(22)30-3)10-21-24(27)18-9-8-17(13-20(18)32-21)31-14-16-6-4-5-7-19(16)26/h4-13H,14H2,1-3H3/b21-10-
• InChIKey: SSGFFVAKLNCWNV-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255062
• PubChem CID: 1754457

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.900107
• LogD (pH = 7.4): 4.900107
• Log P: 4.900107
• Molar Refractivity: 122.3165 cm^3
• Polarizability: 46.81782 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds