2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile

C22H20ClN3O — CID 23352292

IUPAC2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H20ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,15H,2-3,8,14H2,1H3
InChIKeyUYWHRPJKNDNURE-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.28
Rot. Bonds7

About 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 23352292) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID23352292
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H20ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,15H,2-3,8,14H2,1H3
InChIKeyUYWHRPJKNDNURE-UHFFFAOYSA-N
XLogP5.28
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile (CID 23352292) is 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is UYWHRPJKNDNURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,15H,2-3,8,14H2,1H3.
What are the key properties of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 377.88 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 23352292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).