5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole

C19H18N2O3 — CID 135031959

IUPAC5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
SMILESCCCCc1onc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-2-3-9-17-18(14-10-12-16(13-11-14)21(22)23)19(20-24-17)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyKQYHROIVCGJGIJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.26
Rot. Bonds6

About 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole

5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole (PubChem CID 135031959) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
PubChem CID135031959
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
SMILESCCCCc1onc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O3/c1-2-3-9-17-18(14-10-12-16(13-11-14)21(22)23)19(20-24-17)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyKQYHROIVCGJGIJ-UHFFFAOYSA-N
XLogP5.26
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[3-(4-chlorophenyl)-4-phenyl-1,2-oxazol-5-yl]propan-1-amine
CID 14023457
5-ethyl-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 59810471
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929
2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
CID 44541529
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
CID 163249478
4-(4-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazol-5-amine
CID 155520575
trimethyl-[[2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-yl]methyl]silane
CID 42611516
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
trimethyl-[4-methyl-3-(4-nitrophenyl)-1,2-oxazol-5-yl]silane
CID 158258419

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole?
The IUPAC name of 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole (CID 135031959) is 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole is CCCCc1onc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole?
The InChIKey is KQYHROIVCGJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-3-9-17-18(14-10-12-16(13-11-14)21(22)23)19(20-24-17)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole?
5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole has a molecular weight of 322.36 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole is sourced from PubChem (CID 135031959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).