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

• ChemBase ID: 210540
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(CCCC)C)O
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O)C
• InChI: InChI=1S/C24H29NO6/c1-6-7-12-25(2)14-17-18(26)10-9-16-21(27)20(31-23(16)17)13-15-8-11-19(28-3)24(30-5)22(15)29-4/h8-11,13,26H,6-7,12,14H2,1-5H3/b20-13-
• InChIKey: OPCCZQLYUPXLJG-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266450
• PubChem CID: 1793277

CALCULATED PROPERTIES

• Acid pKa: 6.037197
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8171271
• LogD (pH = 7.4): 2.4239666
• Log P: 2.4068308
• Molar Refractivity: 120.8331 cm^3
• Polarizability: 46.008194 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds