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

C17H11Cl3F3NO — CID 25157663

IUPAC3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C17H11Cl3F3NO/c1-9-4-10(2-3-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyXXFVNCOOUGSIJK-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.54
Rot. Bonds2

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

3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 25157663) has the molecular formula C17H11Cl3F3NO and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID25157663
Molecular FormulaC17H11Cl3F3NO
Molecular Weight408.63 g/mol
Exact Mass406.99
IUPAC Name3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C17H11Cl3F3NO/c1-9-4-10(2-3-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyXXFVNCOOUGSIJK-UHFFFAOYSA-N
XLogP6.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 25157663) is 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is XXFVNCOOUGSIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO/c1-9-4-10(2-3-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 408.63 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 25157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).