5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole

C18H13Cl2F3N2O2 — CID 90940311

IUPAC5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1CN=O
InChIInChI=1S/C18H13Cl2F3N2O2/c1-10-4-11(2-3-12(10)9-24-26)16-8-17(27-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-8,25H,9H2,1H3
InChIKeyBVFONZKLLDRMSK-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.90
Rot. Bonds4

About 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 90940311) has the molecular formula C18H13Cl2F3N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID90940311
Molecular FormulaC18H13Cl2F3N2O2
Molecular Weight417.21 g/mol
Exact Mass416.03
IUPAC Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1CN=O
InChIInChI=1S/C18H13Cl2F3N2O2/c1-10-4-11(2-3-12(10)9-24-26)16-8-17(27-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-8,25H,9H2,1H3
InChIKeyBVFONZKLLDRMSK-UHFFFAOYSA-N
XLogP5.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole (CID 90940311) is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1CN=O.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is BVFONZKLLDRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2/c1-10-4-11(2-3-12(10)9-24-26)16-8-17(27-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-8,25H,9H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-[3-methyl-4-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 417.21 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 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-(nitrosomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 90940311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).