[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

C22H20ClNO5 — CID 108663538

IUPAC[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20ClNO5/c1-3-11-24-19(14-7-9-17(10-8-14)29-13(2)25)18(21(27)22(24)28)20(26)15-5-4-6-16(23)12-15/h4-10,12,19,26H,3,11H2,1-2H3/b20-18-
InChIKeyGXIBWNFMJGRONL-ZZEZOPTASA-N
MW413.86 g/mol
LogP4.10
Rot. Bonds5

About [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663538) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663538
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20ClNO5/c1-3-11-24-19(14-7-9-17(10-8-14)29-13(2)25)18(21(27)22(24)28)20(26)15-5-4-6-16(23)12-15/h4-10,12,19,26H,3,11H2,1-2H3/b20-18-
InChIKeyGXIBWNFMJGRONL-ZZEZOPTASA-N
XLogP4.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.10
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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640544
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617848
[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663552
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595562
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635510
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620765
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663338
[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663540
[4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663582
[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663375
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612814
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663538) is [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is GXIBWNFMJGRONL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-3-11-24-19(14-7-9-17(10-8-14)29-13(2)25)18(21(27)22(24)28)20(26)15-5-4-6-16(23)12-15/h4-10,12,19,26H,3,11H2,1-2H3/b20-18-.
What are the key properties of [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 413.86 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).