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

• ChemBase ID: 216459
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2C
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)22(24)27-15-8-13(3)20-18(11-15)28-19(21(20)23)10-14-6-7-16(25-4)17(9-14)26-5/h6-12H,1-5H3/b19-10-
• InChIKey: SMLLKJADRVKYME-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272369
• PubChem CID: 8016120

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2511363
• LogD (pH = 7.4): 4.2511363
• Log P: 4.2511363
• Molar Refractivity: 105.3477 cm^3
• Polarizability: 40.19357 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