methyl 2-{[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 201115
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C\c2c(OC)cccc2)/C(=O)c2c(O1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)/C2=O)C
• InChI: InChI=1S/C20H18O6/c1-12(20(22)24-3)25-14-8-9-15-17(11-14)26-18(19(15)21)10-13-6-4-5-7-16(13)23-2/h4-12H,1-3H3/b18-10-
• InChIKey: COFAZZFWAYBRKU-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164257025
• PubChem CID: 5913329

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0795734
• LogD (pH = 7.4): 3.0795734
• Log P: 3.0795734
• Molar Refractivity: 95.3203 cm^3
• Polarizability: 36.615665 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds