6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C23H22N2O5 — CID 167379650

IUPAC6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCc1cccc(C)c1-n1c(=O)c2cc3c(=O)n(C(CC)CO)c(=O)c3cc2c1=O
InChIInChI=1S/C23H22N2O5/c1-4-13-8-6-7-12(3)19(13)25-22(29)17-9-15-16(10-18(17)23(25)30)21(28)24(20(15)27)14(5-2)11-26/h6-10,14,26H,4-5,11H2,1-3H3
InChIKeyBAZDKHISQOUGMI-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.72
Rot. Bonds5

About 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 167379650) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID167379650
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCc1cccc(C)c1-n1c(=O)c2cc3c(=O)n(C(CC)CO)c(=O)c3cc2c1=O
InChIInChI=1S/C23H22N2O5/c1-4-13-8-6-7-12(3)19(13)25-22(29)17-9-15-16(10-18(17)23(25)30)21(28)24(20(15)27)14(5-2)11-26/h6-10,14,26H,4-5,11H2,1-3H3
InChIKeyBAZDKHISQOUGMI-UHFFFAOYSA-N
XLogP1.72
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 167379650) is 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCc1cccc(C)c1-n1c(=O)c2cc3c(=O)n(C(CC)CO)c(=O)c3cc2c1=O.
What is the InChIKey of 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is BAZDKHISQOUGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-4-13-8-6-7-12(3)19(13)25-22(29)17-9-15-16(10-18(17)23(25)30)21(28)24(20(15)27)14(5-2)11-26/h6-10,14,26H,4-5,11H2,1-3H3.
What are the key properties of 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 406.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 167379650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).