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

• ChemBase ID: 201552
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C18H16O4/c1-3-21-14-8-9-15-16(11-14)22-17(18(15)19)10-12-4-6-13(20-2)7-5-12/h4-11H,3H2,1-2H3/b17-10-
• InChIKey: NZNZJVAIPRWUNW-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257462
• PubChem CID: 1760337

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2437398
• LogD (pH = 7.4): 3.2437398
• Log P: 3.2437398
• Molar Refractivity: 84.7213 cm^3
• Polarizability: 32.143238 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds