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

C24H26ClN3O — CID 70397692

IUPAC2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile
SMILESCCCCC1(C)NC(Cl)=C(O)N1Cc1ccc(C=Cc2ccccc2C#N)cc1
InChIInChI=1S/C24H26ClN3O/c1-3-4-15-24(2)27-22(25)23(29)28(24)17-19-11-9-18(10-12-19)13-14-20-7-5-6-8-21(20)16-26/h5-14,27,29H,3-4,15,17H2,1-2H3
InChIKeyLSYAABOVZGDJIR-UHFFFAOYSA-N
MW407.95 g/mol
LogP5.96
Rot. Bonds7

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

2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile (PubChem CID 70397692) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile
PubChem CID70397692
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile
SMILESCCCCC1(C)NC(Cl)=C(O)N1Cc1ccc(C=Cc2ccccc2C#N)cc1
InChIInChI=1S/C24H26ClN3O/c1-3-4-15-24(2)27-22(25)23(29)28(24)17-19-11-9-18(10-12-19)13-14-20-7-5-6-8-21(20)16-26/h5-14,27,29H,3-4,15,17H2,1-2H3
InChIKeyLSYAABOVZGDJIR-UHFFFAOYSA-N
XLogP5.96
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile (CID 70397692) is 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile is CCCCC1(C)NC(Cl)=C(O)N1Cc1ccc(C=Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile?
The InChIKey is LSYAABOVZGDJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-3-4-15-24(2)27-22(25)23(29)28(24)17-19-11-9-18(10-12-19)13-14-20-7-5-6-8-21(20)16-26/h5-14,27,29H,3-4,15,17H2,1-2H3.
What are the key properties of 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile?
2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile has a molecular weight of 407.95 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-butyl-5-chloro-4-hydroxy-2-methyl-1H-imidazol-3-yl)methyl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 70397692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).