(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate

C16H16N2O10 — CID 102332025

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate
SMILESO=C(COCC#CCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H16N2O10/c19-11-3-4-12(20)17(11)27-15(23)9-25-7-1-2-8-26-10-16(24)28-18-13(21)5-6-14(18)22/h3-10H2
InChIKeyFPMVIQSBVBPMKT-UHFFFAOYSA-N
MW396.31 g/mol
LogP-1.76
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate (PubChem CID 102332025) has the molecular formula C16H16N2O10 and a molecular weight of 396.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate
PubChem CID102332025
Molecular FormulaC16H16N2O10
Molecular Weight396.31 g/mol
Exact Mass396.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate
SMILESO=C(COCC#CCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H16N2O10/c19-11-3-4-12(20)17(11)27-15(23)9-25-7-1-2-8-26-10-16(24)28-18-13(21)5-6-14(18)22/h3-10H2
InChIKeyFPMVIQSBVBPMKT-UHFFFAOYSA-N
XLogP-1.76
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 57369360
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]acetate
CID 131709290
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 71356458
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxymethoxy)acetate
CID 159218851
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]ethylamino]-2-oxoethoxy]acetate
CID 11092123
bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl] propanedioate
CID 153431412
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-bromoacetyl)oxyethoxy]acetate
CID 162642529
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoate
CID 13055590
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate (CID 102332025) is (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate is O=C(COCC#CCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate?
The InChIKey is FPMVIQSBVBPMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O10/c19-11-3-4-12(20)17(11)27-15(23)9-25-7-1-2-8-26-10-16(24)28-18-13(21)5-6-14(18)22/h3-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate has a molecular weight of 396.31 g/mol, XLogP of -1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]but-2-ynoxy]acetate is sourced from PubChem (CID 102332025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).