methyl 2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 209832
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c1ccc(c2C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)O/C(=C\c1ccc(cc1)OC)/C2=O)C
• InChI: InChI=1S/C21H20O6/c1-12-17(26-13(2)21(23)25-4)10-9-16-19(22)18(27-20(12)16)11-14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3/b18-11-
• InChIKey: VSSBZPALBIVFAK-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164265742
• PubChem CID: 6216775

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5929947
• LogD (pH = 7.4): 3.5929947
• Log P: 3.5929947
• Molar Refractivity: 100.3615 cm^3
• Polarizability: 38.376644 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