2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H12F3N3O3 — CID 2800087

IUPAC2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)17-5-1-14(2-6-17)11-16(12-25)15-3-8-19(9-4-15)30-20-10-7-18(13-26-20)27(28)29/h1-11,13H
InChIKeyMUTGQLMTTLGQSV-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.87
Rot. Bonds5

About 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2800087) has the molecular formula C21H12F3N3O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2800087
Molecular FormulaC21H12F3N3O3
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)17-5-1-14(2-6-17)11-16(12-25)15-3-8-19(9-4-15)30-20-10-7-18(13-26-20)27(28)29/h1-11,13H
InChIKeyMUTGQLMTTLGQSV-UHFFFAOYSA-N
XLogP5.87
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
CID 1252261
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126227833
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2800087) is 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is MUTGQLMTTLGQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3/c22-21(23,24)17-5-1-14(2-6-17)11-16(12-25)15-3-8-19(9-4-15)30-20-10-7-18(13-26-20)27(28)29/h1-11,13H.
What are the key properties of 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 411.34 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2800087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).