(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C23H15BrCl2N2O4 — CID 108674165

IUPAC(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccncc1
InChIInChI=1S/C23H15BrCl2N2O4/c1-32-22-16(10-14(25)11-17(22)26)20(29)18-19(12-5-7-27-8-6-12)28(23(31)21(18)30)15-4-2-3-13(24)9-15/h2-11,19,29H,1H3/b20-18+
InChIKeyNKPXIILCYAIXCP-CZIZESTLSA-N
MW534.19 g/mol
LogP5.79
Rot. Bonds4

About (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108674165) has the molecular formula C23H15BrCl2N2O4 and a molecular weight of 534.19 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108674165
Molecular FormulaC23H15BrCl2N2O4
Molecular Weight534.19 g/mol
Exact Mass531.96
IUPAC Name(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccncc1
InChIInChI=1S/C23H15BrCl2N2O4/c1-32-22-16(10-14(25)11-17(22)26)20(29)18-19(12-5-7-27-8-6-12)28(23(31)21(18)30)15-4-2-3-13(24)9-15/h2-11,19,29H,1H3/b20-18+
InChIKeyNKPXIILCYAIXCP-CZIZESTLSA-N
XLogP5.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 55.79
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

(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641179
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616527
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632658
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678233
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590732
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681710
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647259
N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594095
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634480
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606094
(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674173

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108674165) is (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccncc1.
What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is NKPXIILCYAIXCP-CZIZESTLSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O4/c1-32-22-16(10-14(25)11-17(22)26)20(29)18-19(12-5-7-27-8-6-12)28(23(31)21(18)30)15-4-2-3-13(24)9-15/h2-11,19,29H,1H3/b20-18+.
What are the key properties of (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 534.19 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).