2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C28H24N2O8 — CID 1356468

IUPAC2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C28H24N2O8/c1-35-17-3-7-19(8-4-17)37-13-11-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)12-14-38-20-9-5-18(36-2)6-10-20/h3-10,15-16H,11-14H2,1-2H3
InChIKeyLOPZAYRFCAJQDW-UHFFFAOYSA-N
MW516.51 g/mol
LogP2.09
Rot. Bonds10

About 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 1356468) has the molecular formula C28H24N2O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID1356468
Molecular FormulaC28H24N2O8
Molecular Weight516.51 g/mol
Exact Mass516.15
IUPAC Name2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C28H24N2O8/c1-35-17-3-7-19(8-4-17)37-13-11-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)12-14-38-20-9-5-18(36-2)6-10-20/h3-10,15-16H,11-14H2,1-2H3
InChIKeyLOPZAYRFCAJQDW-UHFFFAOYSA-N
XLogP2.09
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 1356468) is 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is COc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is LOPZAYRFCAJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8/c1-35-17-3-7-19(8-4-17)37-13-11-29-25(31)21-15-23-24(16-22(21)26(29)32)28(34)30(27(23)33)12-14-38-20-9-5-18(36-2)6-10-20/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 516.51 g/mol, XLogP of 2.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-methoxyphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 1356468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).