(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

C25H21BrN2O4 — CID 171689306

IUPAC(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H21BrN2O4/c1-2-14-32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)15-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-13,15,22,29H,2,14H2,1H3/b23-21-
InChIKeyBUDHECPAZSDKEI-LNVKXUELSA-N
MW493.36 g/mol
LogP5.26
Rot. Bonds6

About (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 171689306) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID171689306
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H21BrN2O4/c1-2-14-32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)15-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-13,15,22,29H,2,14H2,1H3/b23-21-
InChIKeyBUDHECPAZSDKEI-LNVKXUELSA-N
XLogP5.26
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.26
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)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98324217
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41079394
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378661
5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3416215
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18812563
5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2926129
methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812139
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98348873
(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98381477
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 7460970

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 171689306) is (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is BUDHECPAZSDKEI-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-2-14-32-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(26)15-17)28(25(31)24(21)30)20-8-3-4-13-27-20/h3-13,15,22,29H,2,14H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 493.36 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 171689306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).