(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C24H19BrN2O4 — CID 98381477

IUPAC(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4/c1-2-31-18-11-8-16(9-12-18)22(28)20-21(15-6-4-3-5-7-15)27(24(30)23(20)29)19-13-10-17(25)14-26-19/h3-14,21,28H,2H2,1H3/b22-20+/t21-/m0/s1
InChIKeyIAEHSKROKRMOSW-MRJHHRETSA-N
MW479.33 g/mol
LogP4.87
Rot. Bonds5

About (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98381477) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID98381477
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4/c1-2-31-18-11-8-16(9-12-18)22(28)20-21(15-6-4-3-5-7-15)27(24(30)23(20)29)19-13-10-17(25)14-26-19/h3-14,21,28H,2H2,1H3/b22-20+/t21-/m0/s1
InChIKeyIAEHSKROKRMOSW-MRJHHRETSA-N
XLogP4.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.87
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

(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 5435038
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 98348603
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594835
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 171689306
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5346688

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 98381477) is (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is IAEHSKROKRMOSW-MRJHHRETSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-2-31-18-11-8-16(9-12-18)22(28)20-21(15-6-4-3-5-7-15)27(24(30)23(20)29)19-13-10-17(25)14-26-19/h3-14,21,28H,2H2,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 479.33 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98381477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).