2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile

C23H15Cl2N3O — CID 2958214

IUPAC2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-11-16(22(19(25)12-18)29-14-15-6-2-1-3-7-15)10-17(13-26)23-27-20-8-4-5-9-21(20)28-23/h1-12H,14H2,(H,27,28)
InChIKeyCWEHLLQGWRCEMV-UHFFFAOYSA-N
MW420.30 g/mol
LogP6.51
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2958214) has the molecular formula C23H15Cl2N3O and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2958214
Molecular FormulaC23H15Cl2N3O
Molecular Weight420.30 g/mol
Exact Mass419.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-11-16(22(19(25)12-18)29-14-15-6-2-1-3-7-15)10-17(13-26)23-27-20-8-4-5-9-21(20)28-23/h1-12H,14H2,(H,27,28)
InChIKeyCWEHLLQGWRCEMV-UHFFFAOYSA-N
XLogP6.51
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680
(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532460
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
CID 126054298
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile (CID 2958214) is 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile is N#CC(=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is CWEHLLQGWRCEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O/c24-18-11-16(22(19(25)12-18)29-14-15-6-2-1-3-7-15)10-17(13-26)23-27-20-8-4-5-9-21(20)28-23/h1-12H,14H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 420.30 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2958214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).