5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C25H26ClFN2O3 — CID 58043323

IUPAC5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C25H26ClFN2O3/c1-15(2)32-24-9-5-17(12-22(24)27)21(20-8-7-19(26)11-16(20)3)13-23(28-31)18-6-10-25(30)29(4)14-18/h5-12,14-15,21,31H,13H2,1-4H3/b28-23+
InChIKeyPXABLVGIQUHWGM-WEMUOSSPSA-N
MW456.95 g/mol
LogP5.67
Rot. Bonds7

About 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043323) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043323
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C25H26ClFN2O3/c1-15(2)32-24-9-5-17(12-22(24)27)21(20-8-7-19(26)11-16(20)3)13-23(28-31)18-6-10-25(30)29(4)14-18/h5-12,14-15,21,31H,13H2,1-4H3/b28-23+
InChIKeyPXABLVGIQUHWGM-WEMUOSSPSA-N
XLogP5.67
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.67
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'}

Analyze 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043323) is 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OC(C)C)c(F)c1.
What is the InChIKey of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is PXABLVGIQUHWGM-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-15(2)32-24-9-5-17(12-22(24)27)21(20-8-7-19(26)11-16(20)3)13-23(28-31)18-6-10-25(30)29(4)14-18/h5-12,14-15,21,31H,13H2,1-4H3/b28-23+.
What are the key properties of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 456.95 g/mol, XLogP of 5.67, 7 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-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).