5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11Cl2F3N2O3 — CID 23159801

IUPAC5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2F3N2O3/c1-9-4-10(2-3-15(9)24(25)26)14-8-16(27-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyICIRINRKWKKRAO-UHFFFAOYSA-N
MW419.19 g/mol
LogP5.79
Rot. Bonds3

About 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 23159801) has the molecular formula C17H11Cl2F3N2O3 and a molecular weight of 419.19 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID23159801
Molecular FormulaC17H11Cl2F3N2O3
Molecular Weight419.19 g/mol
Exact Mass418.01
IUPAC Name5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2F3N2O3/c1-9-4-10(2-3-15(9)24(25)26)14-8-16(27-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyICIRINRKWKKRAO-UHFFFAOYSA-N
XLogP5.79
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.19
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-Chlorophenyl)-3-(4-nitrophenyl)-4,5-dihydroisoxazole
CID 76313311
5-(2,4-Dichlorophenyl)-3-(4-nitrophenyl)-4,5-dihydroisoxazole
CID 76327759
3-(4-Bromo-3-nitrophenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159807
3-(4-Amino-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159824
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
CID 58223545
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]aniline
CID 58223548
N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]phenyl}-2,2,2-trifluoroethanimidoyl chloride
CID 58223560
O-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylanilino]hydroxylamine
CID 58533503
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
3-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)nitrobenzene
CID 59355610
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylaniline
CID 59355618
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylnitrobenzene
CID 59355619

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 23159801) is 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is ICIRINRKWKKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O3/c1-9-4-10(2-3-15(9)24(25)26)14-8-16(27-23-14,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 419.19 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 23159801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).