ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate

C23H28N2O2 — CID 44632026

IUPACethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nccc2/C=C/C2C(C)=CCCC2(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-5-27-22(26)18-8-10-19(11-9-18)25-20(14-16-24-25)12-13-21-17(2)7-6-15-23(21,3)4/h7-14,16,21H,5-6,15H2,1-4H3/b13-12+
InChIKeyITGDPDKGEZBDFH-OUKQBFOZSA-N
MW364.49 g/mol
LogP5.44
Rot. Bonds5

About ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate

ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate (PubChem CID 44632026) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate
PubChem CID44632026
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nccc2/C=C/C2C(C)=CCCC2(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-5-27-22(26)18-8-10-19(11-9-18)25-20(14-16-24-25)12-13-21-17(2)7-6-15-23(21,3)4/h7-14,16,21H,5-6,15H2,1-4H3/b13-12+
InChIKeyITGDPDKGEZBDFH-OUKQBFOZSA-N
XLogP5.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate with MolForge

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Related Compounds

ethyl (E)-3-[2-(4-fluorophenyl)pyrazol-3-yl]prop-2-enoate
CID 166320242
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ethyl 4-(2-cyclopropylethenyl)benzoate
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ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
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CID 176726544
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
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ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
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ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate (CID 44632026) is ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nccc2/C=C/C2C(C)=CCCC2(C)C)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate?
The InChIKey is ITGDPDKGEZBDFH-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-27-22(26)18-8-10-19(11-9-18)25-20(14-16-24-25)12-13-21-17(2)7-6-15-23(21,3)4/h7-14,16,21H,5-6,15H2,1-4H3/b13-12+.
What are the key properties of ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate?
ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate has a molecular weight of 364.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 44632026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).