1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

C14H11NO6 — CID 122480500

IUPAC1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C14H11NO6/c16-11-8-10(14(19)15-11)21-13(18)7-6-12(17)20-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16,19)/b7-6+
InChIKeyUELQAPFDLJGZQI-VOTSOKGWSA-N
MW289.24 g/mol
LogP0.11
Rot. Bonds4

About 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate

1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122480500) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
PubChem CID122480500
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESO=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1
InChIInChI=1S/C14H11NO6/c16-11-8-10(14(19)15-11)21-13(18)7-6-12(17)20-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16,19)/b7-6+
InChIKeyUELQAPFDLJGZQI-VOTSOKGWSA-N
XLogP0.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylphenoxy)pyrrolidine-2,5-dione
CID 20648098
(2,5-Dioxopyrrolidin-3-yl) phenyl carbonate
CID 21841514
4-Phenoxypyrrolidin-2-one
CID 68768303
[3-(Tert-butylamino)-3-oxo-2-phenoxypropyl] acetate
CID 70593483
3-Phenoxypyrrolidin-2-one
CID 90938677
1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122482181
1-O-[(2-oxopyrrolidin-3-yl)methyl] 4-O-phenyl (E)-but-2-enedioate
CID 122482234
1-O-(2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122482307
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
CID 122487342
3-(2-Methylphenoxy)pyrrolidine-2,5-dione
CID 139716561
1-Hydroxy-3-phenoxypyrrolidine-2,5-dione
CID 149252640
3-Phenoxypyrrolidine-2,5-dione
CID 153696074

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 122480500) is 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is O=C1CC(OC(=O)/C=C/C(=O)Oc2ccccc2)C(=O)N1.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is UELQAPFDLJGZQI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO6/c16-11-8-10(14(19)15-11)21-13(18)7-6-12(17)20-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16,19)/b7-6+.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 289.24 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122480500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).