4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid

C23H13F3N2O5 — CID 2235333

IUPAC4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H13F3N2O5/c24-23(25,26)18-7-10-21(20(12-18)28(31)32)33-19-8-1-14(2-9-19)11-17(13-27)15-3-5-16(6-4-15)22(29)30/h1-12H,(H,29,30)/b17-11+
InChIKeyLHCGJIUUEBLOMF-GZTJUZNOSA-N
MW454.36 g/mol
LogP6.17
Rot. Bonds6

About 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid

4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid (PubChem CID 2235333) has the molecular formula C23H13F3N2O5 and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
PubChem CID2235333
Molecular FormulaC23H13F3N2O5
Molecular Weight454.36 g/mol
Exact Mass454.08
IUPAC Name4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H13F3N2O5/c24-23(25,26)18-7-10-21(20(12-18)28(31)32)33-19-8-1-14(2-9-19)11-17(13-27)15-3-5-16(6-4-15)22(29)30/h1-12H,(H,29,30)/b17-11+
InChIKeyLHCGJIUUEBLOMF-GZTJUZNOSA-N
XLogP6.17
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 56.17
H-Bond Donors ≤ 51
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'}

Analyze 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
(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
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(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
2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2800087
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126089549
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126098958

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid (CID 2235333) is 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid is N#C/C(=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is LHCGJIUUEBLOMF-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H13F3N2O5/c24-23(25,26)18-7-10-21(20(12-18)28(31)32)33-19-8-1-14(2-9-19)11-17(13-27)15-3-5-16(6-4-15)22(29)30/h1-12H,(H,29,30)/b17-11+.
What are the key properties of 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid?
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 454.36 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 2235333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).