[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C25H28N2O5 — CID 108611141

IUPAC[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H28N2O5/c1-15-6-7-16(2)20(14-15)23(29)21-22(18-8-10-19(11-9-18)32-17(3)28)27(13-12-26(4)5)25(31)24(21)30/h6-11,14,22,29H,12-13H2,1-5H3/b23-21+
InChIKeyWXAQNNWJQBCHBT-XTQSDGFTSA-N
MW436.51 g/mol
LogP3.21
Rot. Bonds6

About [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611141) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611141
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H28N2O5/c1-15-6-7-16(2)20(14-15)23(29)21-22(18-8-10-19(11-9-18)32-17(3)28)27(13-12-26(4)5)25(31)24(21)30/h6-11,14,22,29H,12-13H2,1-5H3/b23-21+
InChIKeyWXAQNNWJQBCHBT-XTQSDGFTSA-N
XLogP3.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611165
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597152
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1296875
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611140

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611141) is [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is WXAQNNWJQBCHBT-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15-6-7-16(2)20(14-15)23(29)21-22(18-8-10-19(11-9-18)32-17(3)28)27(13-12-26(4)5)25(31)24(21)30/h6-11,14,22,29H,12-13H2,1-5H3/b23-21+.
What are the key properties of [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 436.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).