5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole

C16H12ClN3O5 — CID 35499288

IUPAC5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O5/c1-23-12-6-7-14(13(8-12)20(21)22)24-9-15-18-16(25-19-15)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyCPZVBGXPPFIMRX-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.89
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 35499288) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID35499288
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O5/c1-23-12-6-7-14(13(8-12)20(21)22)24-9-15-18-16(25-19-15)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKeyCPZVBGXPPFIMRX-UHFFFAOYSA-N
XLogP3.89
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
3-[(4-chloro-2-nitrophenoxy)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38930929
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
3-[(2,4-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878790
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 7680960
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
CID 39534520
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31438227

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 35499288) is 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is COc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is CPZVBGXPPFIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-23-12-6-7-14(13(8-12)20(21)22)24-9-15-18-16(25-19-15)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 361.74 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 35499288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).