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

• ChemBase ID: 199856
• 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(OCc1cc(Cl)ccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2cccc(c2)Cl)cc(c1OC)OC
• InChI: InChI=1S/C25H21ClO6/c1-28-22-11-16(12-23(29-2)25(22)30-3)10-21-24(27)19-8-7-18(13-20(19)32-21)31-14-15-5-4-6-17(26)9-15/h4-13H,14H2,1-3H3/b21-10-
• InChIKey: UEQREUPAZNJEEV-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255766
• PubChem CID: 1756445

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: 46.812572 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