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

C18H13Cl2F3N2O3 — CID 59355632

IUPAC5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2F3N2O3/c1-2-10-3-4-11(5-16(10)25(26)27)15-9-17(28-24-15,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9H2,1H3
InChIKeyUTGODICXDOFZOO-UHFFFAOYSA-N
MW433.21 g/mol
LogP6.05
Rot. Bonds4

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

5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59355632) has the molecular formula C18H13Cl2F3N2O3 and a molecular weight of 433.21 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59355632
Molecular FormulaC18H13Cl2F3N2O3
Molecular Weight433.21 g/mol
Exact Mass432.03
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2F3N2O3/c1-2-10-3-4-11(5-16(10)25(26)27)15-9-17(28-24-15,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9H2,1H3
InChIKeyUTGODICXDOFZOO-UHFFFAOYSA-N
XLogP6.05
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59355632) is 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is UTGODICXDOFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3/c1-2-10-3-4-11(5-16(10)25(26)27)15-9-17(28-24-15,18(21,22)23)12-6-13(19)8-14(20)7-12/h3-8H,2,9H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 433.21 g/mol, XLogP of 6.05, 4 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-(4-ethyl-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59355632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).