4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide

C20H16Cl2F3N3O3 — CID 137159471

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
SMILESCON=CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyBPFUIWLQXNPZHI-UHFFFAOYSA-N
MW474.27 g/mol
LogP5.20
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide (PubChem CID 137159471) has the molecular formula C20H16Cl2F3N3O3 and a molecular weight of 474.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
PubChem CID137159471
Molecular FormulaC20H16Cl2F3N3O3
Molecular Weight474.27 g/mol
Exact Mass473.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
SMILESCON=CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyBPFUIWLQXNPZHI-UHFFFAOYSA-N
XLogP5.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.20
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide (CID 137159471) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide is CON=CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?
The InChIKey is BPFUIWLQXNPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide has a molecular weight of 474.27 g/mol, XLogP of 5.20, 5 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-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide is sourced from PubChem (CID 137159471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).