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

C30H28N2O8 — CID 2731133

IUPAC2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC
InChIInChI=1S/C30H28N2O8/c1-37-23-7-5-17(13-25(23)39-3)9-11-31-27(33)19-15-21-22(16-20(19)28(31)34)30(36)32(29(21)35)12-10-18-6-8-24(38-2)26(14-18)40-4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyVCWWYWHXLFMROL-UHFFFAOYSA-N
MW544.56 g/mol
LogP2.43
Rot. Bonds10

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

2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 2731133) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID2731133
Molecular FormulaC30H28N2O8
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC Name2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC
InChIInChI=1S/C30H28N2O8/c1-37-23-7-5-17(13-25(23)39-3)9-11-31-27(33)19-15-21-22(16-20(19)28(31)34)30(36)32(29(21)35)12-10-18-6-8-24(38-2)26(14-18)40-4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyVCWWYWHXLFMROL-UHFFFAOYSA-N
XLogP2.43
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879791
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
CID 139144368
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22429988

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 2731133) is 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is COc1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC.
What is the InChIKey of 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is VCWWYWHXLFMROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8/c1-37-23-7-5-17(13-25(23)39-3)9-11-31-27(33)19-15-21-22(16-20(19)28(31)34)30(36)32(29(21)35)12-10-18-6-8-24(38-2)26(14-18)40-4/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 544.56 g/mol, XLogP of 2.43, 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-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 2731133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).