[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C22H28N2O4 — CID 7549403

IUPAC[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C22H28N2O4/c1-14-12-19(16(3)24(14)11-10-18-8-6-5-7-9-18)20(25)13-27-22(26)21-15(2)23-28-17(21)4/h8,12H,5-7,9-11,13H2,1-4H3
InChIKeyBBCNVKFYTQGJDG-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.64
Rot. Bonds7

About [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7549403) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7549403
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(CCC2=CCCCC2)c1C
InChIInChI=1S/C22H28N2O4/c1-14-12-19(16(3)24(14)11-10-18-8-6-5-7-9-18)20(25)13-27-22(26)21-15(2)23-28-17(21)4/h8,12H,5-7,9-11,13H2,1-4H3
InChIKeyBBCNVKFYTQGJDG-UHFFFAOYSA-N
XLogP4.64
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4803330
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870750
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2997793
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682237
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937588
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579198
2-chloro-1-[1-[2-(cyclopenten-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 114153785
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8767096
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 30472052

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7549403) is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(CCC2=CCCCC2)c1C.
What is the InChIKey of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is BBCNVKFYTQGJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-12-19(16(3)24(14)11-10-18-8-6-5-7-9-18)20(25)13-27-22(26)21-15(2)23-28-17(21)4/h8,12H,5-7,9-11,13H2,1-4H3.
What are the key properties of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7549403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).