2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C24H27N3O2 — CID 147305230

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)C=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H27N3O2/c1-23(2)9-7-16(8-10-23)20-12-18(24(3,4)15-28)6-5-17(20)11-21(29)22-26-14-19(13-25)27-22/h5-7,12,14-15H,8-11H2,1-4H3,(H,26,27)
InChIKeyCWWMMBZETBYRNR-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.78
Rot. Bonds6

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147305230) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147305230
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)C=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H27N3O2/c1-23(2)9-7-16(8-10-23)20-12-18(24(3,4)15-28)6-5-17(20)11-21(29)22-26-14-19(13-25)27-22/h5-7,12,14-15H,8-11H2,1-4H3,(H,26,27)
InChIKeyCWWMMBZETBYRNR-UHFFFAOYSA-N
XLogP4.78
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
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-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147305230) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C(C)(C)C=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is CWWMMBZETBYRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-23(2)9-7-16(8-10-23)20-12-18(24(3,4)15-28)6-5-17(20)11-21(29)22-26-14-19(13-25)27-22/h5-7,12,14-15H,8-11H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147305230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).