(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

C20H12Cl3N3O — CID 90484481

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11Cl2N3O.ClH/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20;/h1-10H,(H,24,25);1H/b12-9+;
InChIKeyYHBGJZFTBMJVTR-NBYYMMLRSA-N
MW416.70 g/mol
LogP6.62
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (PubChem CID 90484481) has the molecular formula C20H12Cl3N3O and a molecular weight of 416.70 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
PubChem CID90484481
Molecular FormulaC20H12Cl3N3O
Molecular Weight416.70 g/mol
Exact Mass415.00
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
SMILESCl.N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11Cl2N3O.ClH/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20;/h1-10H,(H,24,25);1H/b12-9+;
InChIKeyYHBGJZFTBMJVTR-NBYYMMLRSA-N
XLogP6.62
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 56.62
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-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (CID 90484481) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is Cl.N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
The InChIKey is YHBGJZFTBMJVTR-NBYYMMLRSA-N. The full InChI is InChI=1S/C20H11Cl2N3O.ClH/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20;/h1-10H,(H,24,25);1H/b12-9+;.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride has a molecular weight of 416.70 g/mol, XLogP of 6.62, 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-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 90484481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).