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

• ChemBase ID: 207832
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN(CCCC)C)O
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O)C
• InChI: InChI=1S/C23H27NO5/c1-5-6-12-24(2)14-17-18(25)11-10-16-21(26)20(29-23(16)17)13-15-8-7-9-19(27-3)22(15)28-4/h7-11,13,25H,5-6,12,14H2,1-4H3/b20-13-
• InChIKey: AJTMBZLVYDYVLN-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263742
• PubChem CID: 1781502

CALCULATED PROPERTIES

• Acid pKa: 6.0371947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9748
• LogD (pH = 7.4): 2.5816379
• Log P: 2.564502
• Molar Refractivity: 114.3699 cm^3
• Polarizability: 43.483173 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds