4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate

C21H12N3O6- — CID 7371151

IUPAC4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
SMILESO=C([O-])c1ccc(Oc2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1
InChIInChI=1S/C21H13N3O6/c25-21(26)15-5-11-18(12-6-15)29-17-9-3-13(4-10-17)19-22-20(30-23-19)14-1-7-16(8-2-14)24(27)28/h1-12H,(H,25,26)/p-1
InChIKeyXADWOUUOENUOJD-UHFFFAOYSA-M
MW402.34 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate

4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate (PubChem CID 7371151) has the molecular formula C21H12N3O6- and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate.

Molecular Properties

Compound Name4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
PubChem CID7371151
Molecular FormulaC21H12N3O6-
Molecular Weight402.34 g/mol
Exact Mass402.07
IUPAC Name4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
SMILESO=C([O-])c1ccc(Oc2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1
InChIInChI=1S/C21H13N3O6/c25-21(26)15-5-11-18(12-6-15)29-17-9-3-13(4-10-17)19-22-20(30-23-19)14-1-7-16(8-2-14)24(27)28/h1-12H,(H,25,26)/p-1
InChIKeyXADWOUUOENUOJD-UHFFFAOYSA-M
XLogP3.47
TPSA131.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-nitrobenzoate;vanadium
CID 172712620
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 173164870
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate?
The IUPAC name of 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate (CID 7371151) is 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate.
What is the SMILES notation for 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate?
The canonical SMILES for 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate is O=C([O-])c1ccc(Oc2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate?
The InChIKey is XADWOUUOENUOJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13N3O6/c25-21(26)15-5-11-18(12-6-15)29-17-9-3-13(4-10-17)19-22-20(30-23-19)14-1-7-16(8-2-14)24(27)28/h1-12H,(H,25,26)/p-1.
What are the key properties of 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate?
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate has a molecular weight of 402.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate is sourced from PubChem (CID 7371151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).