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

C22H24BrN3O3 — CID 108631606

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccnc1
InChIInChI=1S/C22H24BrN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-11-24-14-16)18(21(28)22(26)29)20(27)15-7-9-17(23)10-8-15/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-
InChIKeyOHEUIRFZDBXDPE-ZZEZOPTASA-N
MW458.36 g/mol
LogP3.61
Rot. Bonds7

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631606) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631606
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccnc1
InChIInChI=1S/C22H24BrN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-11-24-14-16)18(21(28)22(26)29)20(27)15-7-9-17(23)10-8-15/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-
InChIKeyOHEUIRFZDBXDPE-ZZEZOPTASA-N
XLogP3.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.61
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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 2926319
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631579
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 124605555
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40831667
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 28659432
1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3637860
(5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 28799753
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631275
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4645063
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038341

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631606) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cccnc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is OHEUIRFZDBXDPE-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-11-24-14-16)18(21(28)22(26)29)20(27)15-7-9-17(23)10-8-15/h5-11,14,19,27H,3-4,12-13H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 458.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).