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

C23H27N3O2 — CID 153013670

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H27N3O2/c1-22(2)9-7-15(8-10-22)19-12-17(23(3,4)28)6-5-16(19)11-20(27)21-25-14-18(13-24)26-21/h5-7,12,14,28H,8-11H2,1-4H3,(H,25,26)
InChIKeyVANWECHEFCTTNC-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.53
Rot. Bonds5

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 153013670) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID153013670
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H27N3O2/c1-22(2)9-7-15(8-10-22)19-12-17(23(3,4)28)6-5-16(19)11-20(27)21-25-14-18(13-24)26-21/h5-7,12,14,28H,8-11H2,1-4H3,(H,25,26)
InChIKeyVANWECHEFCTTNC-UHFFFAOYSA-N
XLogP4.53
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858
2-[4-[2-[5-[(2-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881419
2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881470
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472
4''-(2-(5-isopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881642
2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881643
2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881683
4''-(2-(5-butyl-1H-imidazol-2-yl)butyl)biphenyl-2-carboxylic acid
CID 46881920
4''-(2-(5-butyl-1H-imidazol-2-yl)propyl)biphenyl-2-carboxylic acid
CID 46881921
4''-(2-(5-butyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881961
2-[4-[2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881964

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 153013670) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(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-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is VANWECHEFCTTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-22(2)9-7-15(8-10-22)19-12-17(23(3,4)28)6-5-16(19)11-20(27)21-25-14-18(13-24)26-21/h5-7,12,14,28H,8-11H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 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-hydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 153013670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).