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

• ChemBase ID: 210177
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12O/C(=C\c3c(cc(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)O/C(=C\c1ccc(cc1OC)OC)/C2=O)C
• InChI: InChI=1S/C22H22O7/c1-12-17(28-13(2)22(24)27-5)9-8-16-20(23)19(29-21(12)16)10-14-6-7-15(25-3)11-18(14)26-4/h6-11,13H,1-5H3/b19-10-
• InChIKey: FPQPJVULYNCIEC-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266087
• PubChem CID: 6216809

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4353235
• LogD (pH = 7.4): 3.4353235
• Log P: 3.4353235
• Molar Refractivity: 106.8247 cm^3
• Polarizability: 40.91392 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds