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

• ChemBase ID: 208125
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)12-11-19-24(30)23(34-26(19)20)14-18-10-13-22(31-2)27(33-4)25(18)32-3/h5-14,29H,15-16H2,1-4H3/b23-14-
• InChIKey: KBGZCJVGRLCYBF-UCQKPKSFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264035
• PubChem CID: 1782769

CALCULATED PROPERTIES

• Acid pKa: 6.4220705
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3942003
• LogD (pH = 7.4): 3.1634605
• Log P: 3.1980984
• Molar Refractivity: 131.5721 cm^3
• Polarizability: 50.06976 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds