3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole

C21H14FN3O5 — CID 118730596

IUPAC3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14FN3O5/c1-28-19-11-4-14(12-18(19)25(26)27)21-23-20(24-30-21)13-2-7-16(8-3-13)29-17-9-5-15(22)6-10-17/h2-12H,1H3
InChIKeyVVJLHEQBQFSTQH-UHFFFAOYSA-N
MW407.36 g/mol
LogP5.25
Rot. Bonds6

About 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole

3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 118730596) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID118730596
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14FN3O5/c1-28-19-11-4-14(12-18(19)25(26)27)21-23-20(24-30-21)13-2-7-16(8-3-13)29-17-9-5-15(22)6-10-17/h2-12H,1H3
InChIKeyVVJLHEQBQFSTQH-UHFFFAOYSA-N
XLogP5.25
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.36
LogP ≤ 55.25
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 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole (CID 118730596) is 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is VVJLHEQBQFSTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5/c1-28-19-11-4-14(12-18(19)25(26)27)21-23-20(24-30-21)13-2-7-16(8-3-13)29-17-9-5-15(22)6-10-17/h2-12H,1H3.
What are the key properties of 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole?
3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 407.36 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)phenyl]-5-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118730596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).