4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile

C19H17N3O — CID 70135010

IUPAC4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C(O)c3cncn3C)ccc2C#N)cc1
InChIInChI=1S/C19H17N3O/c1-13-3-5-14(6-4-13)17-9-15(7-8-16(17)10-20)19(23)18-11-21-12-22(18)2/h3-9,11-12,19,23H,1-2H3
InChIKeyQHFSHYFPGBMSFR-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.35
Rot. Bonds3

About 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile

4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile (PubChem CID 70135010) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile
PubChem CID70135010
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C(O)c3cncn3C)ccc2C#N)cc1
InChIInChI=1S/C19H17N3O/c1-13-3-5-14(6-4-13)17-9-15(7-8-16(17)10-20)19(23)18-11-21-12-22(18)2/h3-9,11-12,19,23H,1-2H3
InChIKeyQHFSHYFPGBMSFR-UHFFFAOYSA-N
XLogP3.35
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile?
The IUPAC name of 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile (CID 70135010) is 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile?
The canonical SMILES for 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile is Cc1ccc(-c2cc(C(O)c3cncn3C)ccc2C#N)cc1.
What is the InChIKey of 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile?
The InChIKey is QHFSHYFPGBMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-13-3-5-14(6-4-13)17-9-15(7-8-16(17)10-20)19(23)18-11-21-12-22(18)2/h3-9,11-12,19,23H,1-2H3.
What are the key properties of 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile?
4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 70135010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).