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

C22H16BrN3O3 — CID 98165624

IUPAC(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18+/t19-/m0/s1
InChIKeyHEYIWBWNVHCHPT-WOOAAIBNSA-N
MW450.29 g/mol
LogP3.86
Rot. Bonds4

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

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98165624) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID98165624
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18+/t19-/m0/s1
InChIKeyHEYIWBWNVHCHPT-WOOAAIBNSA-N
XLogP3.86
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.86
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

(4Z)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6307458
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624965
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812579
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108627364
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 23938124
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
(4E)-5-(4-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6191399
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4Z)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6173810

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98165624) is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HEYIWBWNVHCHPT-WOOAAIBNSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,19,27H,13H2/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 450.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98165624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).