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

• ChemBase ID: 199456
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C21H20O6/c1-12(2)21(23)26-14-6-7-15-17(11-14)27-19(20(15)22)10-13-5-8-16(24-3)18(9-13)25-4/h5-12H,1-4H3/b19-10-
• InChIKey: MUCANVKTNMRAAI-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255366
• PubChem CID: 1755471

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7377148
• LogD (pH = 7.4): 3.7377148
• Log P: 3.7377148
• Molar Refractivity: 100.3065 cm^3
• Polarizability: 38.43065 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