[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate

C16H15NO4 — CID 4970036

IUPAC[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC=CC=C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O
InChIInChI=1S/C16H15NO4/c1-3-4-5-12-10-15(19)17(16(12)20)13-6-8-14(9-7-13)21-11(2)18/h3-9H,10H2,1-2H3
InChIKeyNCJMNZBICZRFNV-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.38
Rot. Bonds3

About [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate

[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate (PubChem CID 4970036) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
PubChem CID4970036
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC=CC=C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O
InChIInChI=1S/C16H15NO4/c1-3-4-5-12-10-15(19)17(16(12)20)13-6-8-14(9-7-13)21-11(2)18/h3-9H,10H2,1-2H3
InChIKeyNCJMNZBICZRFNV-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 172764746
[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 21239852
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 71357184
[4-[(3R)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 1376662
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
(4-but-2-enylphenyl) acetate
CID 57109084
(3Z)-1-(4-methoxyphenyl)-3-[(4-propan-2-ylphenyl)methylidene]pyrrolidine-2,5-dione
CID 54601476
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498

Frequently Asked Questions

What is the IUPAC name of [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The IUPAC name of [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate (CID 4970036) is [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The canonical SMILES for [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate is CC=CC=C1CC(=O)N(c2ccc(OC(C)=O)cc2)C1=O.
What is the InChIKey of [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The InChIKey is NCJMNZBICZRFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-4-5-12-10-15(19)17(16(12)20)13-6-8-14(9-7-13)21-11(2)18/h3-9H,10H2,1-2H3.
What are the key properties of [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate has a molecular weight of 285.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate is sourced from PubChem (CID 4970036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).