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

C25H27NO5 — CID 108663701

IUPAC[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C25H27NO5/c1-4-6-14-26-22(19-8-7-9-20(15-19)31-16(3)27)21(24(29)25(26)30)23(28)18-12-10-17(5-2)11-13-18/h7-13,15,22,28H,4-6,14H2,1-3H3/b23-21-
InChIKeyOTTQJQYMAKUKMO-LNVKXUELSA-N
MW421.49 g/mol
LogP4.40
Rot. Bonds7

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

[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663701) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663701
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C25H27NO5/c1-4-6-14-26-22(19-8-7-9-20(15-19)31-16(3)27)21(24(29)25(26)30)23(28)18-12-10-17(5-2)11-13-18/h7-13,15,22,28H,4-6,14H2,1-3H3/b23-21-
InChIKeyOTTQJQYMAKUKMO-LNVKXUELSA-N
XLogP4.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611309
[3-[(3Z)-1-butyl-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663723
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586562
[3-[(3E)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663687
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621546
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108636989
[3-[(3Z)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611250
[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611294
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688166
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663701) is [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is OTTQJQYMAKUKMO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-6-14-26-22(19-8-7-9-20(15-19)31-16(3)27)21(24(29)25(26)30)23(28)18-12-10-17(5-2)11-13-18/h7-13,15,22,28H,4-6,14H2,1-3H3/b23-21-.
What are the key properties of [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 421.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).