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

• ChemBase ID: 209561
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C26H25NO5/c1-27(15-17-7-5-4-6-8-17)16-20-21(28)11-10-19-25(29)24(32-26(19)20)14-18-9-12-22(30-2)23(13-18)31-3/h4-14,28H,15-16H2,1-3H3/b24-14-
• InChIKey: JYJDCMXYOCDRDI-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265471
• PubChem CID: 1786973

CALCULATED PROPERTIES

• Acid pKa: 6.422448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.551759
• LogD (pH = 7.4): 3.321361
• Log P: 3.3559382
• Molar Refractivity: 125.1089 cm^3
• Polarizability: 47.5488 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds