(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201090
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O
• InChI: InChI=1S/C23H18O6/c1-14-3-6-18(28-14)12-22-23(25)19-10-9-17(11-21(19)29-22)27-13-20(24)15-4-7-16(26-2)8-5-15/h3-12H,13H2,1-2H3/b22-12-
• InChIKey: XQTYFIYLTSVWRT-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257000
• PubChem CID: 1759007

CALCULATED PROPERTIES

• Acid pKa: 16.851444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.378962
• LogD (pH = 7.4): 3.378962
• Log P: 3.378962
• Molar Refractivity: 107.415 cm^3
• Polarizability: 40.440063 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds