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

C22H16N2O4 — CID 2817496

IUPAC3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3OCc3ccccc3)on2)cc1
InChIInChI=1S/C22H16N2O4/c25-24(26)18-12-10-17(11-13-18)20-14-22(28-23-20)19-8-4-5-9-21(19)27-15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyRVBJFZWOYZEMFM-UHFFFAOYSA-N
MW372.38 g/mol
LogP5.50
Rot. Bonds6

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

3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole (PubChem CID 2817496) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
PubChem CID2817496
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3OCc3ccccc3)on2)cc1
InChIInChI=1S/C22H16N2O4/c25-24(26)18-12-10-17(11-13-18)20-14-22(28-23-20)19-8-4-5-9-21(19)27-15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyRVBJFZWOYZEMFM-UHFFFAOYSA-N
XLogP5.50
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.50
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 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole (CID 2817496) is 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole is O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3OCc3ccccc3)on2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole?
The InChIKey is RVBJFZWOYZEMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-24(26)18-12-10-17(11-13-18)20-14-22(28-23-20)19-8-4-5-9-21(19)27-15-16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole?
3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole has a molecular weight of 372.38 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-(2-phenylmethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 2817496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).