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

C22H14F3N3O5 — CID 118730595

IUPAC5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H14F3N3O5/c1-31-19-11-4-14(12-18(19)28(29)30)21-26-20(27-33-21)13-2-7-16(8-3-13)32-17-9-5-15(6-10-17)22(23,24)25/h2-12H,1H3
InChIKeyPIXTVAAXYVRVDJ-UHFFFAOYSA-N
MW457.36 g/mol
LogP6.13
Rot. Bonds6

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

5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 118730595) has the molecular formula C22H14F3N3O5 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
PubChem CID118730595
Molecular FormulaC22H14F3N3O5
Molecular Weight457.36 g/mol
Exact Mass457.09
IUPAC Name5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H14F3N3O5/c1-31-19-11-4-14(12-18(19)28(29)30)21-26-20(27-33-21)13-2-7-16(8-3-13)32-17-9-5-15(6-10-17)22(23,24)25/h2-12H,1H3
InChIKeyPIXTVAAXYVRVDJ-UHFFFAOYSA-N
XLogP6.13
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 56.13
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 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole (CID 118730595) is 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is PIXTVAAXYVRVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O5/c1-31-19-11-4-14(12-18(19)28(29)30)21-26-20(27-33-21)13-2-7-16(8-3-13)32-17-9-5-15(6-10-17)22(23,24)25/h2-12H,1H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole?
5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 457.36 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118730595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).