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

C22H20BrNO6 — CID 108663626

IUPAC[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C22H20BrNO6/c1-13(25)30-17-5-3-4-15(12-17)19-18(20(26)14-6-8-16(23)9-7-14)21(27)22(28)24(19)10-11-29-2/h3-9,12,19,26H,10-11H2,1-2H3/b20-18-
InChIKeyYMPQMSIJSXOTBF-ZZEZOPTASA-N
MW474.31 g/mol
LogP3.44
Rot. Bonds6

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

[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663626) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663626
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Name[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C22H20BrNO6/c1-13(25)30-17-5-3-4-15(12-17)19-18(20(26)14-6-8-16(23)9-7-14)21(27)22(28)24(19)10-11-29-2/h3-9,12,19,26H,10-11H2,1-2H3/b20-18-
InChIKeyYMPQMSIJSXOTBF-ZZEZOPTASA-N
XLogP3.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.44
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618356
[3-[(3Z)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611250
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41038989
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663338
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663617
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621546
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621482
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663626) is [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is YMPQMSIJSXOTBF-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-13(25)30-17-5-3-4-15(12-17)19-18(20(26)14-6-8-16(23)9-7-14)21(27)22(28)24(19)10-11-29-2/h3-9,12,19,26H,10-11H2,1-2H3/b20-18-.
What are the key properties of [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 474.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).