(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H21BrN2O3 — CID 6123814

IUPAC(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(Br)c2)c1
InChIInChI=1S/C25H21BrN2O3/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(26)12-18)28(25(31)24(21)30)14-17-5-4-10-27-13-17/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyHWCOSIXGTNTDFI-XTQSDGFTSA-N
MW477.36 g/mol
LogP5.08
Rot. Bonds4

About (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6123814) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6123814
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC Name(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(Br)c2)c1
InChIInChI=1S/C25H21BrN2O3/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(26)12-18)28(25(31)24(21)30)14-17-5-4-10-27-13-17/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyHWCOSIXGTNTDFI-XTQSDGFTSA-N
XLogP5.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266814
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662493
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578202
(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1296875
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5089574
(5R)-5-(3-bromophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 94482214
(4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317887
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812563
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108619474
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108647990

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6123814) is (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(Br)c2)c1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HWCOSIXGTNTDFI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(26)12-18)28(25(31)24(21)30)14-17-5-4-10-27-13-17/h3-13,22,29H,14H2,1-2H3/b23-21+.
What are the key properties of (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 477.36 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6123814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).