2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H15Cl2N3O — CID 3110858

IUPAC2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-10-9-16(19(25)12-18)14-29-22-8-4-1-5-15(22)11-17(13-26)23-27-20-6-2-3-7-21(20)28-23/h1-12H,14H2,(H,27,28)
InChIKeyMANRUTXTPFCDCL-UHFFFAOYSA-N
MW420.30 g/mol
LogP6.51
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3110858) has the molecular formula C23H15Cl2N3O and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID3110858
Molecular FormulaC23H15Cl2N3O
Molecular Weight420.30 g/mol
Exact Mass419.06
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-10-9-16(19(25)12-18)14-29-22-8-4-1-5-15(22)11-17(13-26)23-27-20-6-2-3-7-21(20)28-23/h1-12H,14H2,(H,27,28)
InChIKeyMANRUTXTPFCDCL-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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3110858) is 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is MANRUTXTPFCDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O/c24-18-10-9-16(19(25)12-18)14-29-22-8-4-1-5-15(22)11-17(13-26)23-27-20-6-2-3-7-21(20)28-23/h1-12H,14H2,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]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-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).