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

C23H23N3O5 — CID 123994241

IUPACcarbon dioxide;methyl 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.O=C=O
InChIInChI=1S/C22H23N3O3.CO2/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;2-1-3/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25);
InChIKeyTWBIHUHHNGNRDD-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.36
Rot. Bonds6

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

carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (PubChem CID 123994241) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
PubChem CID123994241
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namecarbon dioxide;methyl 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.O=C=O
InChIInChI=1S/C22H23N3O3.CO2/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;2-1-3/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25);
InChIKeyTWBIHUHHNGNRDD-UHFFFAOYSA-N
XLogP3.36
TPSA129.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 157194977
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-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
methyl 3-[4-[5-(4-cyanophenyl)-1H-imidazol-2-yl]phenyl]propanoate
CID 19376520
Diphenyl-2-methyl-imidazolyl-acetic acid methyl ester
CID 53905226
methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate
CID 56998359
ethyl 2-(2-butylphenyl)-2-(5-formyl-1H-imidazol-2-yl)acetate
CID 57218269
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
CID 58386905

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The IUPAC name of carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate (CID 123994241) is carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate.
What is the SMILES notation for carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The canonical SMILES for carbon dioxide;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.O=C=O.
What is the InChIKey of carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
The InChIKey is TWBIHUHHNGNRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.CO2/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;2-1-3/h6,8-10,13-14H,3-5,7,11H2,1-2H3,(H,24,25);.
What are the key properties of carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate?
carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate has a molecular weight of 421.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate is sourced from PubChem (CID 123994241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).