[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone

C18H11F3N2O4 — CID 54092555

IUPAC[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(-c2oncc2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H11F3N2O4/c1-10-2-4-11(5-3-10)17-14(9-22-27-17)16(24)13-7-6-12(18(19,20)21)8-15(13)23(25)26/h2-9H,1H3
InChIKeyMUWDWKBJKVXNAT-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.81
Rot. Bonds4

About [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone

[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 54092555) has the molecular formula C18H11F3N2O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
PubChem CID54092555
Molecular FormulaC18H11F3N2O4
Molecular Weight376.29 g/mol
Exact Mass376.07
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(-c2oncc2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H11F3N2O4/c1-10-2-4-11(5-3-10)17-14(9-22-27-17)16(24)13-7-6-12(18(19,20)21)8-15(13)23(25)26/h2-9H,1H3
InChIKeyMUWDWKBJKVXNAT-UHFFFAOYSA-N
XLogP4.81
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54227648
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
CID 175469139
CID 175469139
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 71995090
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone (CID 54092555) is [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone is Cc1ccc(-c2oncc2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MUWDWKBJKVXNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4/c1-10-2-4-11(5-3-10)17-14(9-22-27-17)16(24)13-7-6-12(18(19,20)21)8-15(13)23(25)26/h2-9H,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone?
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 376.29 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).