ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C17H19NO4 — CID 747076

IUPACethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C17H19NO4/c1-2-22-17(21)11-8-9-13-14(10-11)16(20)18(15(13)19)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3
InChIKeyOBZXYDODYRPOEU-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.79
Rot. Bonds3

About ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 747076) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID747076
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C17H19NO4/c1-2-22-17(21)11-8-9-13-14(10-11)16(20)18(15(13)19)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3
InChIKeyOBZXYDODYRPOEU-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-Tert-butyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 2852386
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309778
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 747076) is ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OBZXYDODYRPOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-22-17(21)11-8-9-13-14(10-11)16(20)18(15(13)19)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3.
What are the key properties of ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).