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

C25H26ClFN2O3 — CID 86661135

IUPAC5-[(Z)-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-NFFVHWSESA-N
MW456.95 g/mol
LogP5.67
Rot. Bonds7

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

5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 86661135) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID86661135
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name5-[(Z)-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-NFFVHWSESA-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'}

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Related Compounds

4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
CID 58043287
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 173039126
4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 58043180
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
4-[4-[(1S)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039089
4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
CID 173039125
methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate
CID 58043274
[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate
CID 123765067
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-ethyl-2-fluorobenzamide
CID 173039160
5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661134
5-[C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671633
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 173006315

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-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-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 86661135) is 5-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is PXABLVGIQUHWGM-NFFVHWSESA-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-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-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-[(Z)-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 86661135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).