N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide

C20H18BrN3O5 — CID 52904514

IUPACN-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)no2)cc1
InChIInChI=1S/C20H18BrN3O5/c1-2-3-10-28-15-7-4-13(5-8-15)19-12-18(23-29-19)20(25)22-17-9-6-14(24(26)27)11-16(17)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)
InChIKeyFHMMBMIGPHCLQH-UHFFFAOYSA-N
MW460.28 g/mol
LogP5.44
Rot. Bonds8

About N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide

N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 52904514) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID52904514
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)no2)cc1
InChIInChI=1S/C20H18BrN3O5/c1-2-3-10-28-15-7-4-13(5-8-15)19-12-18(23-29-19)20(25)22-17-9-6-14(24(26)27)11-16(17)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)
InChIKeyFHMMBMIGPHCLQH-UHFFFAOYSA-N
XLogP5.44
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 171691982
N-(2-chloro-4-nitrophenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962282
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 23735991
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
6-amino-N-(2-bromo-4-nitrophenyl)pyridazine-3-carboxamide
CID 107810243
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
N-(2-bromo-4-nitrophenyl)-5-hydrazinylpyridine-2-carboxamide
CID 107810328
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide (CID 52904514) is N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide is CCCCOc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)no2)cc1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is FHMMBMIGPHCLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-2-3-10-28-15-7-4-13(5-8-15)19-12-18(23-29-19)20(25)22-17-9-6-14(24(26)27)11-16(17)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25).
What are the key properties of N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide?
N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 460.28 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 52904514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).