2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione

C21H25NO4 — CID 157384519

IUPAC2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
SMILESCCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C21H25NO4/c1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h7,9-10,17H,2-6,8,11-13H2,1H3
InChIKeyZUFGQAOYTODKMH-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.49
Rot. Bonds7

About 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione (PubChem CID 157384519) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
PubChem CID157384519
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
SMILESCCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C21H25NO4/c1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h7,9-10,17H,2-6,8,11-13H2,1H3
InChIKeyZUFGQAOYTODKMH-UHFFFAOYSA-N
XLogP3.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 161120785
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
CID 155673288
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58307267
2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 161039594
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58307284

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione (CID 157384519) is 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione is CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione?
The InChIKey is ZUFGQAOYTODKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-4-5-6-8-14-9-7-10-16-19(14)21(26)22(20(16)25)17-12-11-15(23)13-18(17)24/h7,9-10,17H,2-6,8,11-13H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione has a molecular weight of 355.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione is sourced from PubChem (CID 157384519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).