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

• ChemBase ID: 198573
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC
• InChI: InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)9-16-17(18)14-8-7-13(20-2)10-15(14)21-16/h3-10H,1-2H3/b16-9-
• InChIKey: LNLRZAXYLVIPKL-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254483
• PubChem CID: 907771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.886932
• LogD (pH = 7.4): 2.886932
• Log P: 2.886932
• Molar Refractivity: 79.9727 cm^3
• Polarizability: 30.302307 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds