N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 218088
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H]([C@H](CC)C)CO)cc2
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C24H27NO6/c1-4-15(2)20(13-26)25-23(27)14-30-18-9-10-19-21(12-18)31-22(24(19)28)11-16-5-7-17(29-3)8-6-16/h5-12,15,20,26H,4,13-14H2,1-3H3,(H,25,27)/b22-11-/t15-,20+/m0/s1
• InChIKey: XBSOMFHBXWLKPH-ZPQSMSLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164273998
• PubChem CID: 16408068

CALCULATED PROPERTIES

• Acid pKa: 13.075935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8401854
• LogD (pH = 7.4): 2.8401847
• Log P: 2.8401854
• Molar Refractivity: 117.0839 cm^3
• Polarizability: 45.03672 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds