2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile

C23H17ClN4O — CID 3607081

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17ClN4O/c24-20-6-2-1-5-16(20)15-29-19-11-9-18(10-12-19)26-14-17(13-25)23-27-21-7-3-4-8-22(21)28-23/h1-12,14,26H,15H2,(H,27,28)
InChIKeyQHGPPNBFPKGDAL-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.77
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile (PubChem CID 3607081) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
PubChem CID3607081
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17ClN4O/c24-20-6-2-1-5-16(20)15-29-19-11-9-18(10-12-19)26-14-17(13-25)23-27-21-7-3-4-8-22(21)28-23/h1-12,14,26H,15H2,(H,27,28)
InChIKeyQHGPPNBFPKGDAL-UHFFFAOYSA-N
XLogP5.77
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
CID 5224748
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6258367
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5334831
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029
3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
CID 94132511
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile (CID 3607081) is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile is N#CC(=CNc1ccc(OCc2ccccc2Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile?
The InChIKey is QHGPPNBFPKGDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c24-20-6-2-1-5-16(20)15-29-19-11-9-18(10-12-19)26-14-17(13-25)23-27-21-7-3-4-8-22(21)28-23/h1-12,14,26H,15H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile has a molecular weight of 400.87 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile is sourced from PubChem (CID 3607081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).