methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate

C22H23N3O3 — CID 58387013

IUPACmethyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1
InChIInChI=1S/C22H23N3O3/c1-14(22(27)28-2)16-8-9-17(19(10-16)15-6-4-3-5-7-15)11-20(26)21-24-13-18(12-23)25-21/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25)
InChIKeyCXOWEPHNCXPAOE-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.94
Rot. Bonds6

About methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate

methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (PubChem CID 58387013) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
PubChem CID58387013
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1
InChIInChI=1S/C22H23N3O3/c1-14(22(27)28-2)16-8-9-17(19(10-16)15-6-4-3-5-7-15)11-20(26)21-24-13-18(12-23)25-21/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25)
InChIKeyCXOWEPHNCXPAOE-UHFFFAOYSA-N
XLogP3.94
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
CID 155519753
methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate
CID 70179694
methyl 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoate
CID 70211914
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
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-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159837181
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-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161812220
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
methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate
CID 19376520
2-[4-(1H-imidazol-5-ylmethyl)phenyl]ethyl 2-phenylacetate
CID 23368297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (CID 58387013) is methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.
What is the InChIKey of methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The InChIKey is CXOWEPHNCXPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(22(27)28-2)16-8-9-17(19(10-16)15-6-4-3-5-7-15)11-20(26)21-24-13-18(12-23)25-21/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate has a molecular weight of 377.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate is sourced from PubChem (CID 58387013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).