(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate

• ChemBase ID: 199312
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C20H18O5/c1-12(2)20(22)24-15-8-9-16-17(11-15)25-18(19(16)21)10-13-4-6-14(23-3)7-5-13/h4-12H,1-3H3/b18-10-
• InChIKey: MPYSALWTPLANLS-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255222
• PubChem CID: 1754953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8953862
• LogD (pH = 7.4): 3.8953862
• Log P: 3.8953862
• Molar Refractivity: 93.8433 cm^3
• Polarizability: 35.89907 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds