5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile

C22H22ClN3O — CID 69399513

IUPAC5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile
SMILESCCC(Cc1ccc(-c2ccccc2)c(C#N)c1)Cc1nc(Cl)c(CO)[nH]1
InChIInChI=1S/C22H22ClN3O/c1-2-15(12-21-25-20(14-27)22(23)26-21)10-16-8-9-19(18(11-16)13-24)17-6-4-3-5-7-17/h3-9,11,15,27H,2,10,12,14H2,1H3,(H,25,26)
InChIKeyOQDZJRLCHNJIKO-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.91
Rot. Bonds7

About 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile

5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile (PubChem CID 69399513) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile
PubChem CID69399513
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile
SMILESCCC(Cc1ccc(-c2ccccc2)c(C#N)c1)Cc1nc(Cl)c(CO)[nH]1
InChIInChI=1S/C22H22ClN3O/c1-2-15(12-21-25-20(14-27)22(23)26-21)10-16-8-9-19(18(11-16)13-24)17-6-4-3-5-7-17/h3-9,11,15,27H,2,10,12,14H2,1H3,(H,25,26)
InChIKeyOQDZJRLCHNJIKO-UHFFFAOYSA-N
XLogP4.91
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile (CID 69399513) is 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile is CCC(Cc1ccc(-c2ccccc2)c(C#N)c1)Cc1nc(Cl)c(CO)[nH]1.
What is the InChIKey of 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile?
The InChIKey is OQDZJRLCHNJIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-2-15(12-21-25-20(14-27)22(23)26-21)10-16-8-9-19(18(11-16)13-24)17-6-4-3-5-7-17/h3-9,11,15,27H,2,10,12,14H2,1H3,(H,25,26).
What are the key properties of 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile?
5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile has a molecular weight of 379.89 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-chloro-5-(hydroxymethyl)-1H-imidazol-2-yl]methyl]butyl]-2-phenylbenzonitrile is sourced from PubChem (CID 69399513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).