(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile

C21H14ClN3O — CID 5290576

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1c(Cl)cccc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C21H14ClN3O/c1-13-16(5-4-6-17(13)22)20-10-9-15(26-20)11-14(12-23)21-24-18-7-2-3-8-19(18)25-21/h2-11H,1H3,(H,24,25)/b14-11+
InChIKeyZSDWFXFSBJNDDP-SDNWHVSQSA-N
MW359.82 g/mol
LogP5.85
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5290576) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile
PubChem CID5290576
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1c(Cl)cccc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C21H14ClN3O/c1-13-16(5-4-6-17(13)22)20-10-9-15(26-20)11-14(12-23)21-24-18-7-2-3-8-19(18)25-21/h2-11H,1H3,(H,24,25)/b14-11+
InChIKeyZSDWFXFSBJNDDP-SDNWHVSQSA-N
XLogP5.85
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 55.85
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 (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile (CID 5290576) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile is Cc1c(Cl)cccc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is ZSDWFXFSBJNDDP-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H14ClN3O/c1-13-16(5-4-6-17(13)22)20-10-9-15(26-20)11-14(12-23)21-24-18-7-2-3-8-19(18)25-21/h2-11H,1H3,(H,24,25)/b14-11+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 359.82 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-2-methylphenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5290576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).