pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate

C26H29NO6 — CID 5056605

IUPACpentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCCCCC)cc3C2=O)cc1
InChIInChI=1S/C26H29NO6/c1-3-5-7-15-32-25(30)18-9-12-20(13-10-18)27-23(28)21-14-11-19(17-22(21)24(27)29)26(31)33-16-8-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3
InChIKeyGHLLJDWKQJOQOI-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.18
Rot. Bonds11

About pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate (PubChem CID 5056605) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namepentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
PubChem CID5056605
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namepentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCCCCC)cc3C2=O)cc1
InChIInChI=1S/C26H29NO6/c1-3-5-7-15-32-25(30)18-9-12-20(13-10-18)27-23(28)21-14-11-19(17-22(21)24(27)29)26(31)33-16-8-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3
InChIKeyGHLLJDWKQJOQOI-UHFFFAOYSA-N
XLogP5.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 3094549
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 3112633
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804

Frequently Asked Questions

What is the IUPAC name of pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The IUPAC name of pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate (CID 5056605) is pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate.
What is the SMILES notation for pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The canonical SMILES for pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate is CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCCCCC)cc3C2=O)cc1.
What is the InChIKey of pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
The InChIKey is GHLLJDWKQJOQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-3-5-7-15-32-25(30)18-9-12-20(13-10-18)27-23(28)21-14-11-19(17-22(21)24(27)29)26(31)33-16-8-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3.
What are the key properties of pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate?
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 5056605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).