4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide

C25H25ClFN3O4 — CID 173006315

IUPAC4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C(CC(=NO)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C25H25ClFN3O4/c1-30-15-17(8-10-24(30)31)23(29-33)14-20(18-5-3-4-6-21(18)26)16-7-9-19(22(27)13-16)25(32)28-11-12-34-2/h3-10,13,15,20,33H,11-12,14H2,1-2H3,(H,28,32)
InChIKeyZPZQQPVZABOIRE-UHFFFAOYSA-N
MW485.94 g/mol
LogP3.95
Rot. Bonds9

About 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide

4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 173006315) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID173006315
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C(CC(=NO)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C25H25ClFN3O4/c1-30-15-17(8-10-24(30)31)23(29-33)14-20(18-5-3-4-6-21(18)26)16-7-9-19(22(27)13-16)25(32)28-11-12-34-2/h3-10,13,15,20,33H,11-12,14H2,1-2H3,(H,28,32)
InChIKeyZPZQQPVZABOIRE-UHFFFAOYSA-N
XLogP3.95
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-ethyl-2-fluorobenzamide
CID 173039160
4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
CID 90339571
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-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661135
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-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 58043180
5-[C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671418
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-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid
CID 172937342

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide (CID 173006315) is 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(C(CC(=NO)c2ccc(=O)n(C)c2)c2ccccc2Cl)cc1F.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is ZPZQQPVZABOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-30-15-17(8-10-24(30)31)23(29-33)14-20(18-5-3-4-6-21(18)26)16-7-9-19(22(27)13-16)25(32)28-11-12-34-2/h3-10,13,15,20,33H,11-12,14H2,1-2H3,(H,28,32).
What are the key properties of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 485.94 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 173006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).