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

C36H32N2O8 — CID 118326317

IUPAC2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1
InChIInChI=1S/C36H32N2O8/c1-7-9-21-11-23(17(3)39)31(24(12-21)18(4)40)37-33(43)27-15-29-30(16-28(27)34(37)44)36(46)38(35(29)45)32-25(19(5)41)13-22(10-8-2)14-26(32)20(6)42/h11-16H,7-10H2,1-6H3
InChIKeyFUWQGTGNLGOHGV-UHFFFAOYSA-N
MW620.66 g/mol
LogP4.61
Rot. Bonds10

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

2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118326317) has the molecular formula C36H32N2O8 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118326317
Molecular FormulaC36H32N2O8
Molecular Weight620.66 g/mol
Exact Mass620.22
IUPAC Name2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1
InChIInChI=1S/C36H32N2O8/c1-7-9-21-11-23(17(3)39)31(24(12-21)18(4)40)37-33(43)27-15-29-30(16-28(27)34(37)44)36(46)38(35(29)45)32-25(19(5)41)13-22(10-8-2)14-26(32)20(6)42/h11-16H,7-10H2,1-6H3
InChIKeyFUWQGTGNLGOHGV-UHFFFAOYSA-N
XLogP4.61
TPSA146.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118330625
2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118326331
2-hydroxy-3,5-dipropylbenzamide
CID 3031784
6-hydroxy-1-methyl-4-propylpyridin-2-one
CID 163440636
5-propylbenzene-1,3-diol
CID 3083600
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
1-(2,4-dihydroxy-5-prop-1-enyl-3-propylphenyl)ethanone
CID 54075797
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
6-methyl-4-oxo-1-(4-propylphenyl)pyridazine-3-carboxylic acid
CID 43154901
2,5-dipropylbenzoic acid
CID 139904729
(3,5-dipropylphenyl)methanol
CID 23592581

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118326317) is 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1.
What is the InChIKey of 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is FUWQGTGNLGOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O8/c1-7-9-21-11-23(17(3)39)31(24(12-21)18(4)40)37-33(43)27-15-29-30(16-28(27)34(37)44)36(46)38(35(29)45)32-25(19(5)41)13-22(10-8-2)14-26(32)20(6)42/h11-16H,7-10H2,1-6H3.
What are the key properties of 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 620.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118326317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).