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

• ChemBase ID: 209552
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCCC1)O)OC
• InChI: InChI=1S/C25H29NO6/c1-29-20-14-22(31-3)21(30-2)12-16(20)13-23-24(28)17-8-9-19(27)18(25(17)32-23)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/b23-13-
• InChIKey: XNVXIZZVKSEZHS-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265462
• PubChem CID: 1786953

CALCULATED PROPERTIES

• Acid pKa: 6.135314
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6786337
• LogD (pH = 7.4): 2.361792
• Log P: 2.3519917
• Molar Refractivity: 123.7025 cm^3
• Polarizability: 47.120262 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