(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H23BrN2O5 — CID 108674173

IUPAC(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)c(OCC)c1
InChIInChI=1S/C26H23BrN2O5/c1-3-33-19-8-9-20(21(15-19)34-4-2)24(30)22-23(16-10-12-28-13-11-16)29(26(32)25(22)31)18-7-5-6-17(27)14-18/h5-15,23,30H,3-4H2,1-2H3/b24-22-
InChIKeyAEEGAJPLNPGZOL-GYHWCHFESA-N
MW523.38 g/mol
LogP5.27
Rot. Bonds7

About (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108674173) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108674173
Molecular FormulaC26H23BrN2O5
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)c(OCC)c1
InChIInChI=1S/C26H23BrN2O5/c1-3-33-19-8-9-20(21(15-19)34-4-2)24(30)22-23(16-10-12-28-13-11-16)29(26(32)25(22)31)18-7-5-6-17(27)14-18/h5-15,23,30H,3-4H2,1-2H3/b24-22-
InChIKeyAEEGAJPLNPGZOL-GYHWCHFESA-N
XLogP5.27
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.27
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'}

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Related Compounds

(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674211
N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593609
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592769
N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592044
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592753
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674160
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647267
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671216
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596121
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592757

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108674173) is (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)c(OCC)c1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is AEEGAJPLNPGZOL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-3-33-19-8-9-20(21(15-19)34-4-2)24(30)22-23(16-10-12-28-13-11-16)29(26(32)25(22)31)18-7-5-6-17(27)14-18/h5-15,23,30H,3-4H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 523.38 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108674173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).