[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate

C17H12FN3O6 — CID 35185002

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN3O6/c1-25-14-7-6-12(21(23)24)8-13(14)17(22)26-9-15-19-16(20-27-15)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyVDVZDWPEBJAVGR-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.15
Rot. Bonds6

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate (PubChem CID 35185002) has the molecular formula C17H12FN3O6 and a molecular weight of 373.30 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
PubChem CID35185002
Molecular FormulaC17H12FN3O6
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN3O6/c1-25-14-7-6-12(21(23)24)8-13(14)17(22)26-9-15-19-16(20-27-15)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyVDVZDWPEBJAVGR-UHFFFAOYSA-N
XLogP3.15
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.15
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

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35199686
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757641
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(diethylamino)-5-nitrobenzoate
CID 18268466
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate (CID 35185002) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate?
The InChIKey is VDVZDWPEBJAVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O6/c1-25-14-7-6-12(21(23)24)8-13(14)17(22)26-9-15-19-16(20-27-15)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate has a molecular weight of 373.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 35185002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).