(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C22H12F3N3O5 — CID 126085432

IUPAC(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H12F3N3O5/c23-22(24,25)17-5-10-21(20(12-17)28(31)32)33-19-8-1-14(2-9-19)11-16(13-26)15-3-6-18(7-4-15)27(29)30/h1-12H/b16-11+
InChIKeyJZTDIKRGIKDJFD-LFIBNONCSA-N
MW455.35 g/mol
LogP6.38
Rot. Bonds6

About (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 126085432) has the molecular formula C22H12F3N3O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
PubChem CID126085432
Molecular FormulaC22H12F3N3O5
Molecular Weight455.35 g/mol
Exact Mass455.07
IUPAC Name(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H12F3N3O5/c23-22(24,25)17-5-10-21(20(12-17)28(31)32)33-19-8-1-14(2-9-19)11-16(13-26)15-3-6-18(7-4-15)27(29)30/h1-12H/b16-11+
InChIKeyJZTDIKRGIKDJFD-LFIBNONCSA-N
XLogP6.38
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2800087
(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126098413
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126097917
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
2-(2-chlorophenyl)-3-[4-(2,4-dinitrophenoxy)phenyl]prop-2-enenitrile
CID 4010781
(Z)-2-cyano-N-(3-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 26476841
(E)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126097162
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126089549
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
CID 11561380
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 126085432) is (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The InChIKey is JZTDIKRGIKDJFD-LFIBNONCSA-N. The full InChI is InChI=1S/C22H12F3N3O5/c23-22(24,25)17-5-10-21(20(12-17)28(31)32)33-19-8-1-14(2-9-19)11-16(13-26)15-3-6-18(7-4-15)27(29)30/h1-12H/b16-11+.
What are the key properties of (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 455.35 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126085432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).