(2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-(piperidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 212673
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c12O/C(=C\C3=Cc4c(OC3C)cccc4)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-
• InChIKey: JEIMDECKCJBDHW-UCQKPKSFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268583
• PubChem CID: 16404592

CALCULATED PROPERTIES

• Acid pKa: 6.469638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9242235
• LogD (pH = 7.4): 2.8226345
• Log P: 2.7936337
• Molar Refractivity: 118.7079 cm^3
• Polarizability: 44.7937 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds