(2Z)-7-{[benzyl(methyl)amino]methyl}-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209518
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3CN(Cc2ccccc2)C)O)cc(c1OC)OC
• InChI: InChI=1S/C27H27NO6/c1-28(15-17-8-6-5-7-9-17)16-20-21(29)11-10-19-25(30)22(34-26(19)20)12-18-13-23(31-2)27(33-4)24(14-18)32-3/h5-14,29H,15-16H2,1-4H3/b22-12-
• InChIKey: ZELUUNGVTCNOHQ-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-{[benzyl(methyl)amino]methyl}-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-{[benzyl(methyl)amino]methyl}-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265428
• PubChem CID: 1786823

CALCULATED PROPERTIES

• Acid pKa: 6.4224305
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.394093
• LogD (pH = 7.4): 3.163679
• Log P: 3.1982589
• Molar Refractivity: 131.5721 cm^3
• Polarizability: 50.06826 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