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

C24H20BrN3O3 — CID 108590835

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)cc1
InChIInChI=1S/C24H20BrN3O3/c1-27(2)18-9-11-19(12-10-18)28-21(16-4-3-13-26-14-16)20(23(30)24(28)31)22(29)15-5-7-17(25)8-6-15/h3-14,21,29H,1-2H3/b22-20+
InChIKeyZQFUVEKDPQNUHA-LSDHQDQOSA-N
MW478.35 g/mol
LogP4.54
Rot. Bonds4

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108590835) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108590835
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)cc1
InChIInChI=1S/C24H20BrN3O3/c1-27(2)18-9-11-19(12-10-18)28-21(16-4-3-13-26-14-16)20(23(30)24(28)31)22(29)15-5-7-17(25)8-6-15/h3-14,21,29H,1-2H3/b22-20+
InChIKeyZQFUVEKDPQNUHA-LSDHQDQOSA-N
XLogP4.54
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630000
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629652
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592843
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580901
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673401
(4Z)-1-(4-ethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629225
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108590835) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZQFUVEKDPQNUHA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-27(2)18-9-11-19(12-10-18)28-21(16-4-3-13-26-14-16)20(23(30)24(28)31)22(29)15-5-7-17(25)8-6-15/h3-14,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 478.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).