2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile

C22H24IN3O — CID 70397706

IUPAC2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1(C)NC(I)=C(O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H24IN3O/c1-3-4-13-22(2)25-20(23)21(27)26(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-24/h5-12,25,27H,3-4,13,15H2,1-2H3
InChIKeySYYPETKXORTSEN-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.66
Rot. Bonds6

About 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile (PubChem CID 70397706) has the molecular formula C22H24IN3O and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
PubChem CID70397706
Molecular FormulaC22H24IN3O
Molecular Weight473.36 g/mol
Exact Mass473.10
IUPAC Name2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1(C)NC(I)=C(O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H24IN3O/c1-3-4-13-22(2)25-20(23)21(27)26(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-24/h5-12,25,27H,3-4,13,15H2,1-2H3
InChIKeySYYPETKXORTSEN-UHFFFAOYSA-N
XLogP5.66
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile (CID 70397706) is 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile is CCCCC1(C)NC(I)=C(O)N1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is SYYPETKXORTSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O/c1-3-4-13-22(2)25-20(23)21(27)26(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-24/h5-12,25,27H,3-4,13,15H2,1-2H3.
What are the key properties of 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 473.36 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-hydroxy-5-iodo-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 70397706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).