ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate

C21H17BrClNO5 — CID 4273097

IUPACethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrClNO5/c1-2-29-16(25)11-24-18(12-3-7-14(22)8-4-12)17(20(27)21(24)28)19(26)13-5-9-15(23)10-6-13/h3-10,18,26H,2,11H2,1H3
InChIKeyXFDWNORRQYDTIN-UHFFFAOYSA-N
MW478.73 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate

ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 4273097) has the molecular formula C21H17BrClNO5 and a molecular weight of 478.73 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate
PubChem CID4273097
Molecular FormulaC21H17BrClNO5
Molecular Weight478.73 g/mol
Exact Mass477.00
IUPAC Nameethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrClNO5/c1-2-29-16(25)11-24-18(12-3-7-14(22)8-4-12)17(20(27)21(24)28)19(26)13-5-9-15(23)10-6-13/h3-10,18,26H,2,11H2,1H3
InChIKeyXFDWNORRQYDTIN-UHFFFAOYSA-N
XLogP4.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.09
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'}

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Related Compounds

2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]acetamide
CID 155569980
(4E,5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98375459
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1354214
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetamide
CID 3350737
2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 5289768
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340
3-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3141381
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445887
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate (CID 4273097) is ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is XFDWNORRQYDTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO5/c1-2-29-16(25)11-24-18(12-3-7-14(22)8-4-12)17(20(27)21(24)28)19(26)13-5-9-15(23)10-6-13/h3-10,18,26H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate?
ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 478.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 4273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).