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

C17H13ClN2O4 — CID 38931160

IUPAC4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(Cl)cc3[N+](=O)[O-])co2)cc1
InChIInChI=1S/C17H13ClN2O4/c1-11-2-4-12(5-3-11)17-19-14(10-24-17)9-23-16-7-6-13(18)8-15(16)20(21)22/h2-8,10H,9H2,1H3
InChIKeyDZONOXDOSVLXMO-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.79
Rot. Bonds5

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

4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 38931160) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID38931160
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(Cl)cc3[N+](=O)[O-])co2)cc1
InChIInChI=1S/C17H13ClN2O4/c1-11-2-4-12(5-3-11)17-19-14(10-24-17)9-23-16-7-6-13(18)8-15(16)20(21)22/h2-8,10H,9H2,1H3
InChIKeyDZONOXDOSVLXMO-UHFFFAOYSA-N
XLogP4.79
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.79
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

4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
CID 79245156
2-[(4-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251756
3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
CID 104514208
6-[(4-chloro-2-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79231263
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 46535229
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288
1-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 63534736
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole (CID 38931160) is 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(COc3ccc(Cl)cc3[N+](=O)[O-])co2)cc1.
What is the InChIKey of 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is DZONOXDOSVLXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-11-2-4-12(5-3-11)17-19-14(10-24-17)9-23-16-7-6-13(18)8-15(16)20(21)22/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 344.75 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 38931160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).