4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate

C16H16N2O8 — CID 22084352

IUPAC4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCCCOC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C16H16N2O8/c19-11-3-4-12(20)17(11)9-15(23)25-7-1-2-8-26-16(24)10-18-13(21)5-6-14(18)22/h3-6H,1-2,7-10H2
InChIKeyLEHQXFLBRLMVSH-UHFFFAOYSA-N
MW364.31 g/mol
LogP-1.30
Rot. Bonds9

About 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate

4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 22084352) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID22084352
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCCCOC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C16H16N2O8/c19-11-3-4-12(20)17(11)9-15(23)25-7-1-2-8-26-16(24)10-18-13(21)5-6-14(18)22/h3-6H,1-2,7-10H2
InChIKeyLEHQXFLBRLMVSH-UHFFFAOYSA-N
XLogP-1.30
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate (CID 22084352) is 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate is O=C(CN1C(=O)C=CC1=O)OCCCCOC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is LEHQXFLBRLMVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8/c19-11-3-4-12(20)17(11)9-15(23)25-7-1-2-8-26-16(24)10-18-13(21)5-6-14(18)22/h3-6H,1-2,7-10H2.
What are the key properties of 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate?
4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 364.31 g/mol, XLogP of -1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybutyl 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 22084352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).