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

• ChemBase ID: 209622
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C21H23NO6/c1-22(2)11-14-15(23)8-7-13-18(24)17(28-20(13)14)10-12-6-9-16(25-3)21(27-5)19(12)26-4/h6-10,23H,11H2,1-5H3/b17-10-
• InChIKey: FVCYGJFLPNRGJI-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265532
• PubChem CID: 1787115

CALCULATED PROPERTIES

• Acid pKa: 6.4293075
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.63129765
• LogD (pH = 7.4): 1.4189689
• Log P: 1.445382
• Molar Refractivity: 106.9595 cm^3
• Polarizability: 40.493332 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds