2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C22H21N3O4 — CID 58386993

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H21N3O4/c23-10-18-11-24-21(25-18)20(26)9-16-7-6-15(17-12-28-22(27)29-13-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17H,1-3,5,9,12-13H2,(H,24,25)
InChIKeyDQBFBUOCPVVMJI-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.91
Rot. Bonds5

About 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58386993) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58386993
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C22H21N3O4/c23-10-18-11-24-21(25-18)20(26)9-16-7-6-15(17-12-28-22(27)29-13-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17H,1-3,5,9,12-13H2,(H,24,25)
InChIKeyDQBFBUOCPVVMJI-UHFFFAOYSA-N
XLogP3.91
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid[2-cyclohex-1-enyl-4-(2-oxo-[1,3]dioxan-5-yl)-phenyl]-amide
CID 25104234
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160635411
2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 160859711
2-[2-[2-(cyclohexen-1-yl)-4-[3-(methylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161833891
2-[2-[2-(Cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386915
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919
[3-Acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate
CID 58386920
2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386945
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386946
Methyl 2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58386958
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386962

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58386993) is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is DQBFBUOCPVVMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-10-18-11-24-21(25-18)20(26)9-16-7-6-15(17-12-28-22(27)29-13-17)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17H,1-3,5,9,12-13H2,(H,24,25).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58386993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).