5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde

C17H9F3N2O4 — CID 175523601

IUPAC5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9F3N2O4/c18-17(19,20)12-5-1-11(2-6-12)16-21-14(9-23)15(26-16)10-3-7-13(8-4-10)22(24)25/h1-9H
InChIKeyWGUINCZTJVXOQV-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.75
Rot. Bonds4

About 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde

5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde (PubChem CID 175523601) has the molecular formula C17H9F3N2O4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
PubChem CID175523601
Molecular FormulaC17H9F3N2O4
Molecular Weight362.26 g/mol
Exact Mass362.05
IUPAC Name5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9F3N2O4/c18-17(19,20)12-5-1-11(2-6-12)16-21-14(9-23)15(26-16)10-3-7-13(8-4-10)22(24)25/h1-9H
InChIKeyWGUINCZTJVXOQV-UHFFFAOYSA-N
XLogP4.75
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 20623543
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 175523717
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
1-[5-(dimethylamino)-2-(4-nitrophenyl)-1,3-oxazol-4-yl]-2,2,2-trifluoroethanone
CID 134907974
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
CID 130314528

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde (CID 175523601) is 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde is O=Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde?
The InChIKey is WGUINCZTJVXOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O4/c18-17(19,20)12-5-1-11(2-6-12)16-21-14(9-23)15(26-16)10-3-7-13(8-4-10)22(24)25/h1-9H.
What are the key properties of 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde?
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde has a molecular weight of 362.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 175523601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).