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

C25H28N2O5 — CID 108611309

IUPAC[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C25H28N2O5/c1-5-17-9-11-18(12-10-17)23(29)21-22(19-7-6-8-20(15-19)32-16(2)28)27(14-13-26(3)4)25(31)24(21)30/h6-12,15,22,29H,5,13-14H2,1-4H3/b23-21-
InChIKeySARDGCZJKQWSJG-LNVKXUELSA-N
MW436.51 g/mol
LogP3.16
Rot. Bonds7

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

[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611309) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611309
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C25H28N2O5/c1-5-17-9-11-18(12-10-17)23(29)21-22(19-7-6-8-20(15-19)32-16(2)28)27(14-13-26(3)4)25(31)24(21)30/h6-12,15,22,29H,5,13-14H2,1-4H3/b23-21-
InChIKeySARDGCZJKQWSJG-LNVKXUELSA-N
XLogP3.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.16
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

[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611294
[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663701
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
[3-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611292
[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611350
[3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611365
[3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611357
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611295
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170447
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636591
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611309) is [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is SARDGCZJKQWSJG-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-17-9-11-18(12-10-17)23(29)21-22(19-7-6-8-20(15-19)32-16(2)28)27(14-13-26(3)4)25(31)24(21)30/h6-12,15,22,29H,5,13-14H2,1-4H3/b23-21-.
What are the key properties of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 436.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).