2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

C23H13F3N4O3 — CID 5083643

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H13F3N4O3/c24-23(25,26)18-12-16(30(31)32)7-10-21(18)33-17-8-5-14(6-9-17)11-15(13-27)22-28-19-3-1-2-4-20(19)29-22/h1-12H,(H,28,29)
InChIKeyZXNMHWDUYXBDLT-UHFFFAOYSA-N
MW450.38 g/mol
LogP6.35
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (PubChem CID 5083643) has the molecular formula C23H13F3N4O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
PubChem CID5083643
Molecular FormulaC23H13F3N4O3
Molecular Weight450.38 g/mol
Exact Mass450.09
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H13F3N4O3/c24-23(25,26)18-12-16(30(31)32)7-10-21(18)33-17-8-5-14(6-9-17)11-15(13-27)22-28-19-3-1-2-4-20(19)29-22/h1-12H,(H,28,29)
InChIKeyZXNMHWDUYXBDLT-UHFFFAOYSA-N
XLogP6.35
TPSA104.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.35
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'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile (CID 5083643) is 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
The InChIKey is ZXNMHWDUYXBDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4O3/c24-23(25,26)18-12-16(30(31)32)7-10-21(18)33-17-8-5-14(6-9-17)11-15(13-27)22-28-19-3-1-2-4-20(19)29-22/h1-12H,(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile has a molecular weight of 450.38 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 5083643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).