(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H13Cl2N3O — CID 50886032

IUPAC(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[nH]c2c1
InChIInChI=1S/C21H13Cl2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(27-15)13-3-5-16(22)17(23)10-13/h2-10H,1H3,(H,25,26)/b14-9-
InChIKeyWZLJUBGVCPZEMA-ZROIWOOFSA-N
MW394.26 g/mol
LogP6.50
Rot. Bonds3

About (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 50886032) has the molecular formula C21H13Cl2N3O and a molecular weight of 394.26 g/mol. Its IUPAC name is (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID50886032
Molecular FormulaC21H13Cl2N3O
Molecular Weight394.26 g/mol
Exact Mass393.04
IUPAC Name(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[nH]c2c1
InChIInChI=1S/C21H13Cl2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(27-15)13-3-5-16(22)17(23)10-13/h2-10H,1H3,(H,25,26)/b14-9-
InChIKeyWZLJUBGVCPZEMA-ZROIWOOFSA-N
XLogP6.50
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 56.50
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 (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 50886032) is (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[nH]c2c1.
What is the InChIKey of (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is WZLJUBGVCPZEMA-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H13Cl2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(27-15)13-3-5-16(22)17(23)10-13/h2-10H,1H3,(H,25,26)/b14-9-.
What are the key properties of (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 394.26 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50886032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).