4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole

C16H12N2O4 — CID 18171386

IUPAC4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(OCc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12N2O4/c19-18(20)14-6-8-15(9-7-14)21-10-13-11-22-16(17-13)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyODRYWQKVJARTGH-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.83
Rot. Bonds5

About 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole

4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole (PubChem CID 18171386) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
PubChem CID18171386
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(OCc2coc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12N2O4/c19-18(20)14-6-8-15(9-7-14)21-10-13-11-22-16(17-13)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyODRYWQKVJARTGH-UHFFFAOYSA-N
XLogP3.83
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.83
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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Related Compounds

(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole
CID 99839177
4-[[4-(benzenesulfonyl)phenoxy]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51117274
4-[(3,4-dimethylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 112787327
4-[(4-cyclobutylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 166351524
(E)-1-(3-nitrophenyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methoxy]methanimine
CID 16545567
2-phenyl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-oxazole
CID 18165684
[3-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanamine
CID 106485084
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
4-[(2-fluorophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 78767820

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole (CID 18171386) is 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole is O=[N+]([O-])c1ccc(OCc2coc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole?
The InChIKey is ODRYWQKVJARTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-18(20)14-6-8-15(9-7-14)21-10-13-11-22-16(17-13)12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole?
4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole has a molecular weight of 296.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 18171386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).