1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride

C20H18ClN3O — CID 42606631

IUPAC1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)COC2(CCn1ccnc1)c1ccccc1
InChIInChI=1S/C20H17N3O.ClH/c21-13-16-6-7-19-17(12-16)14-24-20(19,18-4-2-1-3-5-18)8-10-23-11-9-22-15-23;/h1-7,9,11-12,15H,8,10,14H2;1H
InChIKeyOJLYYQDROKCMFX-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.04
Rot. Bonds4

About 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride

1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride (PubChem CID 42606631) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride
PubChem CID42606631
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)COC2(CCn1ccnc1)c1ccccc1
InChIInChI=1S/C20H17N3O.ClH/c21-13-16-6-7-19-17(12-16)14-24-20(19,18-4-2-1-3-5-18)8-10-23-11-9-22-15-23;/h1-7,9,11-12,15H,8,10,14H2;1H
InChIKeyOJLYYQDROKCMFX-UHFFFAOYSA-N
XLogP4.04
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride (CID 42606631) is 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride is Cl.N#Cc1ccc2c(c1)COC2(CCn1ccnc1)c1ccccc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The InChIKey is OJLYYQDROKCMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.ClH/c21-13-16-6-7-19-17(12-16)14-24-20(19,18-4-2-1-3-5-18)8-10-23-11-9-22-15-23;/h1-7,9,11-12,15H,8,10,14H2;1H.
What are the key properties of 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride?
1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride has a molecular weight of 351.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-1-phenyl-3H-2-benzofuran-5-carbonitrile;hydrochloride is sourced from PubChem (CID 42606631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).