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

• ChemBase ID: 209818
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN(CC)CC)O
• Canonical SMILES: CCN(Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O)CC
• InChI: InChI=1S/C23H27NO6/c1-6-24(7-2)13-16-17(25)9-8-15-22(26)21(30-23(15)16)11-14-10-19(28-4)20(29-5)12-18(14)27-3/h8-12,25H,6-7,13H2,1-5H3/b21-11-
• InChIKey: VMZUVYWQYGCVKH-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265728
• PubChem CID: 1788365

CALCULATED PROPERTIES

• Acid pKa: 8.236548
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0210805
• LogD (pH = 7.4): 1.926043
• Log P: 1.8930712
• Molar Refractivity: 116.4567 cm^3
• Polarizability: 44.16692 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