4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide

C21H17Cl2F3IN3O3 — CID 172975600

IUPAC4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide
SMILESCCO/N=C/NC(=O)c1ccc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)cc1I
InChIInChI=1S/C21H17Cl2F3IN3O3/c1-2-32-29-11-28-19(31)16-4-3-12(5-17(16)27)18-9-20(33-30-18,10-21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8,11H,2,9-10H2,1H3,(H,28,29,31)
InChIKeyFLRDNRZHNZFVCT-UHFFFAOYSA-N
MW614.19 g/mol
LogP6.28
Rot. Bonds7

About 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide

4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide (PubChem CID 172975600) has the molecular formula C21H17Cl2F3IN3O3 and a molecular weight of 614.19 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide
PubChem CID172975600
Molecular FormulaC21H17Cl2F3IN3O3
Molecular Weight614.19 g/mol
Exact Mass612.96
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide
SMILESCCO/N=C/NC(=O)c1ccc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)cc1I
InChIInChI=1S/C21H17Cl2F3IN3O3/c1-2-32-29-11-28-19(31)16-4-3-12(5-17(16)27)18-9-20(33-30-18,10-21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8,11H,2,9-10H2,1H3,(H,28,29,31)
InChIKeyFLRDNRZHNZFVCT-UHFFFAOYSA-N
XLogP6.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide
CID 136625629
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410
5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
CID 162619393
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide
CID 136658871
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-N-propanoylbenzamide
CID 155456369
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
CID 137058833
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide
CID 126721117
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-N-[2-[formyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 166723566
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide (CID 172975600) is 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide is CCO/N=C/NC(=O)c1ccc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)cc1I.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide?
The InChIKey is FLRDNRZHNZFVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3IN3O3/c1-2-32-29-11-28-19(31)16-4-3-12(5-17(16)27)18-9-20(33-30-18,10-21(24,25)26)13-6-14(22)8-15(23)7-13/h3-8,11H,2,9-10H2,1H3,(H,28,29,31).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide?
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide has a molecular weight of 614.19 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N-[(E)-ethoxyiminomethyl]-2-iodobenzamide is sourced from PubChem (CID 172975600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).