2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole

C16H12N2O4 — CID 4182174

IUPAC2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole
SMILESCOc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-14-8-4-12(5-9-14)16-17-10-15(22-16)11-2-6-13(7-3-11)18(19)20/h2-10H,1H3
InChIKeyJELNSYAFBQRBBB-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.93
Rot. Bonds4

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

2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole (PubChem CID 4182174) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole
PubChem CID4182174
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole
SMILESCOc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-14-8-4-12(5-9-14)16-17-10-15(22-16)11-2-6-13(7-3-11)18(19)20/h2-10H,1H3
InChIKeyJELNSYAFBQRBBB-UHFFFAOYSA-N
XLogP3.93
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole (CID 4182174) is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole is COc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole?
The InChIKey is JELNSYAFBQRBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-14-8-4-12(5-9-14)16-17-10-15(22-16)11-2-6-13(7-3-11)18(19)20/h2-10H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole?
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole has a molecular weight of 296.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 4182174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).