5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C25H24ClFN2O3 — CID 58043424

IUPAC5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCCCC(=O)c1ccc(C(C/C(=N\O)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C25H24ClFN2O3/c1-3-6-24(30)19-11-9-16(13-22(19)27)20(18-7-4-5-8-21(18)26)14-23(28-32)17-10-12-25(31)29(2)15-17/h4-5,7-13,15,20,32H,3,6,14H2,1-2H3/b28-23+
InChIKeyNYWYLEDUBIKLCX-WEMUOSSPSA-N
MW454.93 g/mol
LogP5.56
Rot. Bonds8

About 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043424) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043424
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCCCC(=O)c1ccc(C(C/C(=N\O)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C25H24ClFN2O3/c1-3-6-24(30)19-11-9-16(13-22(19)27)20(18-7-4-5-8-21(18)26)14-23(28-32)17-10-12-25(31)29(2)15-17/h4-5,7-13,15,20,32H,3,6,14H2,1-2H3/b28-23+
InChIKeyNYWYLEDUBIKLCX-WEMUOSSPSA-N
XLogP5.56
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043424) is 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is CCCC(=O)c1ccc(C(C/C(=N\O)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F.
What is the InChIKey of 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is NYWYLEDUBIKLCX-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-3-6-24(30)19-11-9-16(13-22(19)27)20(18-7-4-5-8-21(18)26)14-23(28-32)17-10-12-25(31)29(2)15-17/h4-5,7-13,15,20,32H,3,6,14H2,1-2H3/b28-23+.
What are the key properties of 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 454.93 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(4-butanoyl-3-fluorophenyl)-2-(2-chlorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).