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

• ChemBase ID: 201087
• Molecular Formular: C25H21BrO6
• Molecular Mass: 497.33464
• Monoisotopic Mass: 496.05215039
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(Br)cc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2ccc(cc2)Br)cc(c1OC)OC
• InChI: InChI=1S/C25H21BrO6/c1-28-22-11-16(12-23(29-2)25(22)30-3)10-21-24(27)19-9-8-18(13-20(19)32-21)31-14-15-4-6-17(26)7-5-15/h4-13H,14H2,1-3H3/b21-10-
• InChIKey: LXIMCXIIFSJSSM-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256997
• PubChem CID: 1758993

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.064815
• LogD (pH = 7.4): 5.064815
• Log P: 5.064815
• Molar Refractivity: 125.1345 cm^3
• Polarizability: 47.691345 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