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

C30H28N2O6 — CID 5022427

IUPAC2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(C)c(C)c5)c(=O)c4cc3c2=O)cc1C
InChIInChI=1S/C30H28N2O6/c1-17-5-7-21(13-19(17)3)37-11-9-31-27(33)23-15-25-26(16-24(23)28(31)34)30(36)32(29(25)35)10-12-38-22-8-6-18(2)20(4)14-22/h5-8,13-16H,9-12H2,1-4H3
InChIKeyNALDJHASCJVWNT-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.30
Rot. Bonds8

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

2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 5022427) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID5022427
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(C)c(C)c5)c(=O)c4cc3c2=O)cc1C
InChIInChI=1S/C30H28N2O6/c1-17-5-7-21(13-19(17)3)37-11-9-31-27(33)23-15-25-26(16-24(23)28(31)34)30(36)32(29(25)35)10-12-38-22-8-6-18(2)20(4)14-22/h5-8,13-16H,9-12H2,1-4H3
InChIKeyNALDJHASCJVWNT-UHFFFAOYSA-N
XLogP3.30
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 5022427) is 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(OCCn2c(=O)c3cc4c(=O)n(CCOc5ccc(C)c(C)c5)c(=O)c4cc3c2=O)cc1C.
What is the InChIKey of 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NALDJHASCJVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-17-5-7-21(13-19(17)3)37-11-9-31-27(33)23-15-25-26(16-24(23)28(31)34)30(36)32(29(25)35)10-12-38-22-8-6-18(2)20(4)14-22/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 512.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(3,4-dimethylphenoxy)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 5022427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).