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

C26H20N2O6 — CID 2731134

IUPAC2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCOc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-3-33-17-9-5-15(6-10-17)27-23(29)19-13-21-22(14-20(19)24(27)30)26(32)28(25(21)31)16-7-11-18(12-8-16)34-4-2/h5-14H,3-4H2,1-2H3
InChIKeyMPMYELQAFVHYQG-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.69
Rot. Bonds6

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

2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 2731134) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID2731134
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCOc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-3-33-17-9-5-15(6-10-17)27-23(29)19-13-21-22(14-20(19)24(27)30)26(32)28(25(21)31)16-7-11-18(12-8-16)34-4-2/h5-14H,3-4H2,1-2H3
InChIKeyMPMYELQAFVHYQG-UHFFFAOYSA-N
XLogP2.69
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
1-[5-butanoyl-1-(4-ethoxyphenyl)-3,4-dihydroxypyrrol-2-yl]butan-1-one
CID 147223123
2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634046
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde
CID 21205912
2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 15248747
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid
CID 42810748
5,6-dichloro-3-(4-ethoxyphenyl)-1H-benzimidazol-2-one
CID 69244397
5-acetyl-3-(4-ethoxyphenyl)-1H-pyrimidine-2,4-dione
CID 51056920
6-methyl-2-(4-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22949757
2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1097763

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 2731134) is 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCOc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MPMYELQAFVHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-3-33-17-9-5-15(6-10-17)27-23(29)19-13-21-22(14-20(19)24(27)30)26(32)28(25(21)31)16-7-11-18(12-8-16)34-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 456.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 2731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).