butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

C39H32N2O9 — CID 3094522

IUPACbutyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)23-7-13-27(14-8-23)40-34(43)29-17-11-25(21-31(29)36(40)45)33(42)26-12-18-30-32(22-26)37(46)41(35(30)44)28-15-9-24(10-16-28)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyOMENGKOLUBSZCY-UHFFFAOYSA-N
MW672.69 g/mol
LogP6.43
Rot. Bonds12

About butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 3094522) has the molecular formula C39H32N2O9 and a molecular weight of 672.69 g/mol. Its IUPAC name is butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID3094522
Molecular FormulaC39H32N2O9
Molecular Weight672.69 g/mol
Exact Mass672.21
IUPAC Namebutyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)23-7-13-27(14-8-23)40-34(43)29-17-11-25(21-31(29)36(40)45)33(42)26-12-18-30-32(22-26)37(46)41(35(30)44)28-15-9-24(10-16-28)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyOMENGKOLUBSZCY-UHFFFAOYSA-N
XLogP6.43
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate with MolForge

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Related Compounds

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
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-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
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
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
CID 110582715

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 3094522) is butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCC)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is OMENGKOLUBSZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)23-7-13-27(14-8-23)40-34(43)29-17-11-25(21-31(29)36(40)45)33(42)26-12-18-30-32(22-26)37(46)41(35(30)44)28-15-9-24(10-16-28)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3.
What are the key properties of butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 672.69 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 3094522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).