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

C22H13F3N2O3 — CID 126097917

IUPAC(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)18-10-11-21(19(13-18)27(28)29)30-20-9-5-4-8-16(20)12-17(14-26)15-6-2-1-3-7-15/h1-13H/b17-12+
InChIKeyRJTSROVUQVMZGB-SFQUDFHCSA-N
MW410.35 g/mol
LogP6.47
Rot. Bonds5

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

(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 126097917) has the molecular formula C22H13F3N2O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID126097917
Molecular FormulaC22H13F3N2O3
Molecular Weight410.35 g/mol
Exact Mass410.09
IUPAC Name(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)18-10-11-21(19(13-18)27(28)29)30-20-9-5-4-8-16(20)12-17(14-26)15-6-2-1-3-7-15/h1-13H/b17-12+
InChIKeyRJTSROVUQVMZGB-SFQUDFHCSA-N
XLogP6.47
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126098413
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
(E)-2-cyano-N-(2-methylphenyl)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126098933
(E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126326175
(E)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126089060
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126089549
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
(E)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099304
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126088650

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile (CID 126097917) is (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is RJTSROVUQVMZGB-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H13F3N2O3/c23-22(24,25)18-10-11-21(19(13-18)27(28)29)30-20-9-5-4-8-16(20)12-17(14-26)15-6-2-1-3-7-15/h1-13H/b17-12+.
What are the key properties of (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 410.35 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).