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

• ChemBase ID: 209700
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C24H27NO6/c1-28-19-10-7-15(22(29-2)24(19)30-3)13-20-21(27)16-8-9-18(26)17(23(16)31-20)14-25-11-5-4-6-12-25/h7-10,13,26H,4-6,11-12,14H2,1-3H3/b20-13-
• InChIKey: UQGOOCHRVVKHIU-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265610
• PubChem CID: 1787328

CALCULATED PROPERTIES

• Acid pKa: 6.4688835
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1843144
• LogD (pH = 7.4): 2.0821111
• Log P: 2.0532148
• Molar Refractivity: 119.1015 cm^3
• Polarizability: 45.283924 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds