[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate

C14H13NO4 — CID 19962428

IUPAC[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate
SMILESCC(=O)OCC(c1ccccc1)N1C(=O)C=CC1=O
InChIInChI=1S/C14H13NO4/c1-10(16)19-9-12(11-5-3-2-4-6-11)15-13(17)7-8-14(15)18/h2-8,12H,9H2,1H3
InChIKeyGYNRDMUNSHWFAD-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.22
Rot. Bonds4

About [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate

[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate (PubChem CID 19962428) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate
PubChem CID19962428
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate
SMILESCC(=O)OCC(c1ccccc1)N1C(=O)C=CC1=O
InChIInChI=1S/C14H13NO4/c1-10(16)19-9-12(11-5-3-2-4-6-11)15-13(17)7-8-14(15)18/h2-8,12H,9H2,1H3
InChIKeyGYNRDMUNSHWFAD-UHFFFAOYSA-N
XLogP1.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,6-dihydro-2H-pyridin-1-yl)-2-phenylethyl] acetate
CID 72745116
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
[(3R)-3-phenylbutyl] acetate
CID 12598598
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396
2-methylpropyl acetate;toluene
CID 19602176
(2-acetamido-3-hydroxy-3-phenylpropyl) acetate
CID 117066355
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
CID 70494182
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate (CID 19962428) is [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate is CC(=O)OCC(c1ccccc1)N1C(=O)C=CC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate?
The InChIKey is GYNRDMUNSHWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-10(16)19-9-12(11-5-3-2-4-6-11)15-13(17)7-8-14(15)18/h2-8,12H,9H2,1H3.
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate?
[2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate has a molecular weight of 259.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)-2-phenylethyl] acetate is sourced from PubChem (CID 19962428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).