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

• ChemBase ID: 201053
• Molecular Formular: C23H17BrO4
• Molecular Mass: 437.28268
• Monoisotopic Mass: 436.03102102
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCc1ccc(Br)cc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C23H17BrO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3/b22-12-
• InChIKey: IHRNXPJWAIMQEC-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256963
• PubChem CID: 1758913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3801575
• LogD (pH = 7.4): 5.3801575
• Log P: 5.3801575
• Molar Refractivity: 112.2081 cm^3
• Polarizability: 42.598618 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds