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

C16H9Cl2F3N2O3 — CID 59355610

IUPAC5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H9Cl2F3N2O3/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-26-15)9-2-1-3-13(4-9)23(24)25/h1-7H,8H2
InChIKeyFEBLVBOKEDLDIY-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.48
Rot. Bonds3

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

5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59355610) has the molecular formula C16H9Cl2F3N2O3 and a molecular weight of 405.16 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59355610
Molecular FormulaC16H9Cl2F3N2O3
Molecular Weight405.16 g/mol
Exact Mass403.99
IUPAC Name5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H9Cl2F3N2O3/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-26-15)9-2-1-3-13(4-9)23(24)25/h1-7H,8H2
InChIKeyFEBLVBOKEDLDIY-UHFFFAOYSA-N
XLogP5.48
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.48
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-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59355610) is 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is O=[N+]([O-])c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is FEBLVBOKEDLDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N2O3/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(22-26-15)9-2-1-3-13(4-9)23(24)25/h1-7H,8H2.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 405.16 g/mol, XLogP of 5.48, 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-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59355610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).