2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C44H48N2O6 — CID 101452909

IUPAC2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCCCCCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCCCCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C44H48N2O6/c1-3-5-7-9-11-13-27-51-35-21-17-33(18-22-35)45-41(47)37-25-15-31(29-39(37)43(45)49)32-16-26-38-40(30-32)44(50)46(42(38)48)34-19-23-36(24-20-34)52-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyJENBHXRNOZIFNT-UHFFFAOYSA-N
MW700.88 g/mol
LogP10.43
Rot. Bonds19

About 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 101452909) has the molecular formula C44H48N2O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID101452909
Molecular FormulaC44H48N2O6
Molecular Weight700.88 g/mol
Exact Mass700.35
IUPAC Name2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCCCCCCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCCCCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C44H48N2O6/c1-3-5-7-9-11-13-27-51-35-21-17-33(18-22-35)45-41(47)37-25-15-31(29-39(37)43(45)49)32-16-26-38-40(30-32)44(50)46(42(38)48)34-19-23-36(24-20-34)52-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyJENBHXRNOZIFNT-UHFFFAOYSA-N
XLogP10.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 510.43
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 101452909) is 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is CCCCCCCCOc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(OCCCCCCCC)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is JENBHXRNOZIFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O6/c1-3-5-7-9-11-13-27-51-35-21-17-33(18-22-35)45-41(47)37-25-15-31(29-39(37)43(45)49)32-16-26-38-40(30-32)44(50)46(42(38)48)34-19-23-36(24-20-34)52-28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 700.88 g/mol, XLogP of 10.43, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 101452909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).