methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate

C22H16FN3O5 — CID 11418756

IUPACmethyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2ON=C(c3cccc([N+](=O)[O-])c3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3O5/c1-30-22(27)15-7-5-14(6-8-15)21-25(18-11-9-17(23)10-12-18)20(24-31-21)16-3-2-4-19(13-16)26(28)29/h2-13,21H,1H3
InChIKeyRGARBUZYCFATDX-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.42
Rot. Bonds5

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

methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 11418756) has the molecular formula C22H16FN3O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID11418756
Molecular FormulaC22H16FN3O5
Molecular Weight421.38 g/mol
Exact Mass421.11
IUPAC Namemethyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2ON=C(c3cccc([N+](=O)[O-])c3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3O5/c1-30-22(27)15-7-5-14(6-8-15)21-25(18-11-9-17(23)10-12-18)20(24-31-21)16-3-2-4-19(13-16)26(28)29/h2-13,21H,1H3
InChIKeyRGARBUZYCFATDX-UHFFFAOYSA-N
XLogP4.42
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate (CID 11418756) is methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(C2ON=C(c3cccc([N+](=O)[O-])c3)N2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is RGARBUZYCFATDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5/c1-30-22(27)15-7-5-14(6-8-15)21-25(18-11-9-17(23)10-12-18)20(24-31-21)16-3-2-4-19(13-16)26(28)29/h2-13,21H,1H3.
What are the key properties of methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 421.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 11418756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).