3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole

C20H12BrF3N2O3 — CID 123823876

IUPAC3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole
SMILESO=NCc1ccc(Br)cc1OCC#Cc1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H12BrF3N2O3/c21-15-9-8-14(12-25-27)17(11-15)28-10-4-7-16-18(20(22,23)24)19(29-26-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10,12H2
InChIKeyFDWDGEVGRZRRII-UHFFFAOYSA-N
MW465.23 g/mol
LogP5.82
Rot. Bonds5

About 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole

3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole (PubChem CID 123823876) has the molecular formula C20H12BrF3N2O3 and a molecular weight of 465.23 g/mol. Its IUPAC name is 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole
PubChem CID123823876
Molecular FormulaC20H12BrF3N2O3
Molecular Weight465.23 g/mol
Exact Mass464.00
IUPAC Name3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole
SMILESO=NCc1ccc(Br)cc1OCC#Cc1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H12BrF3N2O3/c21-15-9-8-14(12-25-27)17(11-15)28-10-4-7-16-18(20(22,23)24)19(29-26-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10,12H2
InChIKeyFDWDGEVGRZRRII-UHFFFAOYSA-N
XLogP5.82
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.23
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole (CID 123823876) is 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole is O=NCc1ccc(Br)cc1OCC#Cc1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The InChIKey is FDWDGEVGRZRRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2O3/c21-15-9-8-14(12-25-27)17(11-15)28-10-4-7-16-18(20(22,23)24)19(29-26-16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,10,12H2.
What are the key properties of 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole?
3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole has a molecular weight of 465.23 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-bromo-2-(nitrosomethyl)phenoxy]prop-1-ynyl]-5-phenyl-4-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 123823876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).