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

C25H35NO4 — CID 3112633

IUPACdecyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H35NO4/c1-2-3-4-5-6-7-8-12-17-30-25(29)19-15-16-21-22(18-19)24(28)26(23(21)27)20-13-10-9-11-14-20/h15-16,18,20H,2-14,17H2,1H3
InChIKeyGPSABZLBWRGMMM-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.91
Rot. Bonds11

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

decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3112633) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namedecyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID3112633
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Namedecyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C25H35NO4/c1-2-3-4-5-6-7-8-12-17-30-25(29)19-15-16-21-22(18-19)24(28)26(23(21)27)20-13-10-9-11-14-20/h15-16,18,20H,2-14,17H2,1H3
InChIKeyGPSABZLBWRGMMM-UHFFFAOYSA-N
XLogP5.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 51467731
pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 43008844
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42985777
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807

Frequently Asked Questions

What is the IUPAC name of decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 3112633) is decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GPSABZLBWRGMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-2-3-4-5-6-7-8-12-17-30-25(29)19-15-16-21-22(18-19)24(28)26(23(21)27)20-13-10-9-11-14-20/h15-16,18,20H,2-14,17H2,1H3.
What are the key properties of decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3112633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).