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

C21H14Cl2F3NO — CID 90759721

IUPAC5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C21H14Cl2F3NO/c1-12-6-7-18(17-5-3-2-4-16(12)17)19-11-20(28-27-19,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-11,27H,1H3
InChIKeyPYZSCFBKXLECNH-UHFFFAOYSA-N
MW424.25 g/mol
LogP6.79
Rot. Bonds2

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

5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 90759721) has the molecular formula C21H14Cl2F3NO and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID90759721
Molecular FormulaC21H14Cl2F3NO
Molecular Weight424.25 g/mol
Exact Mass423.04
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2ccccc12
InChIInChI=1S/C21H14Cl2F3NO/c1-12-6-7-18(17-5-3-2-4-16(12)17)19-11-20(28-27-19,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-11,27H,1H3
InChIKeyPYZSCFBKXLECNH-UHFFFAOYSA-N
XLogP6.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 90759721) is 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c2ccccc12.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is PYZSCFBKXLECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO/c1-12-6-7-18(17-5-3-2-4-16(12)17)19-11-20(28-27-19,21(24,25)26)13-8-14(22)10-15(23)9-13/h2-11,27H,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 424.25 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 90759721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).