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

• ChemBase ID: 198656
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(cc1)Cl)/C2=O
• InChI: InChI=1S/C16H11ClO3/c1-19-12-6-7-13-14(9-12)20-15(16(13)18)8-10-2-4-11(17)5-3-10/h2-9H,1H3/b15-8-
• InChIKey: VWGPEPCJDXBXEM-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254566
• PubChem CID: 1753088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6486478
• LogD (pH = 7.4): 3.6486478
• Log P: 3.6486478
• Molar Refractivity: 78.3143 cm^3
• Polarizability: 29.653358 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds