(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219003
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)11-14-15(22)7-6-13-19(23)18(26-20(13)14)10-12-5-8-16(24-3)17(9-12)25-4/h5-10,22H,11H2,1-4H3/b18-10-
• InChIKey: PROSLZDXBVFUFW-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274913
• PubChem CID: 7243166

CALCULATED PROPERTIES

• Acid pKa: 6.4296904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7888472
• LogD (pH = 7.4): 1.5768605
• Log P: 1.6032128
• Molar Refractivity: 100.4963 cm^3
• Polarizability: 37.96042 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds