2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C29H19N3O9 — CID 167539537

IUPAC2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCC1=CC(=O)C(CN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CN4C(=O)C=C(C)C4=O)C5=O)cc3C2=O)C1=O
InChIInChI=1S/C29H19N3O9/c1-13-7-22(33)21(24(13)35)11-30-26(37)17-5-3-15(9-19(17)28(30)39)41-16-4-6-18-20(10-16)29(40)32(27(18)38)12-31-23(34)8-14(2)25(31)36/h3-10,21H,11-12H2,1-2H3
InChIKeyAZKIIEFAQDZCJN-UHFFFAOYSA-N
MW553.48 g/mol
LogP1.66
Rot. Bonds6

About 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 167539537) has the molecular formula C29H19N3O9 and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
PubChem CID167539537
Molecular FormulaC29H19N3O9
Molecular Weight553.48 g/mol
Exact Mass553.11
IUPAC Name2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCC1=CC(=O)C(CN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CN4C(=O)C=C(C)C4=O)C5=O)cc3C2=O)C1=O
InChIInChI=1S/C29H19N3O9/c1-13-7-22(33)21(24(13)35)11-30-26(37)17-5-3-15(9-19(17)28(30)39)41-16-4-6-18-20(10-16)29(40)32(27(18)38)12-31-23(34)8-14(2)25(31)36/h3-10,21H,11-12H2,1-2H3
InChIKeyAZKIIEFAQDZCJN-UHFFFAOYSA-N
XLogP1.66
TPSA155.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((4-methoxyphenyl)ethynyl)imidazolidine-2,4-dione
CID 52947338
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(phenylethynyl)imidazolidine-2,4-dione
CID 52948549
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410
(+/-)-5-((5-Methoxy-1-oxoisoindolin-2-yl)methyl)-5-phenylimidazolidine-2,4-dione
CID 11653224
(+/-)-5-((6-Methoxy-1-oxoisoindolin-2-yl)methyl)-5-phenylimidazolidine-2,4-dione
CID 46881522
(R)-5-((5-(cyclopropylmethoxy)-1-oxoisoindolin-2-yl)methyl)-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 46881647
(R)-5-(4-(cyclopentyloxy)phenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 49864868
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(o-tolylethynyl)imidazolidine-2,4-dione
CID 52946125
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 167539537) is 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is CC1=CC(=O)C(CN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CN4C(=O)C=C(C)C4=O)C5=O)cc3C2=O)C1=O.
What is the InChIKey of 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The InChIKey is AZKIIEFAQDZCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O9/c1-13-7-22(33)21(24(13)35)11-30-26(37)17-5-3-15(9-19(17)28(30)39)41-16-4-6-18-20(10-16)29(40)32(27(18)38)12-31-23(34)8-14(2)25(31)36/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 553.48 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 167539537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).