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

• ChemBase ID: 207987
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(CCC)CCC)O
• Canonical SMILES: CCCN(Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O)CCC
• InChI: InChI=1S/C25H31NO6/c1-6-12-26(13-7-2)15-18-19(27)10-9-17-22(28)21(32-24(17)18)14-16-8-11-20(29-3)25(31-5)23(16)30-4/h8-11,14,27H,6-7,12-13,15H2,1-5H3/b21-14-
• InChIKey: LHFNCSLVYWJRMH-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263897
• PubChem CID: 1782101

CALCULATED PROPERTIES

• Acid pKa: 6.026157
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1970298
• LogD (pH = 7.4): 2.8049626
• Log P: 2.8045802
• Molar Refractivity: 125.5047 cm^3
• Polarizability: 47.847668 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds