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

C27H26N2O4 — CID 108633114

IUPAC(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccncc2)c1
InChIInChI=1S/C27H26N2O4/c1-4-15-33-21-9-6-8-20(16-21)25(30)23-24(19-11-13-28-14-12-19)29(27(32)26(23)31)22-10-5-7-17(2)18(22)3/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+
InChIKeyXBPGCXGXVHYRIF-WJTDDFOZSA-N
MW442.52 g/mol
LogP5.11
Rot. Bonds6

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

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633114) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633114
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccncc2)c1
InChIInChI=1S/C27H26N2O4/c1-4-15-33-21-9-6-8-20(16-21)25(30)23-24(19-11-13-28-14-12-19)29(27(32)26(23)31)22-10-5-7-17(2)18(22)3/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+
InChIKeyXBPGCXGXVHYRIF-WJTDDFOZSA-N
XLogP5.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.11
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)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633150
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633462
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651216
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593072
(4E)-1-(2,3-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582471
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702319
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577730
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633725
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626505
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633114) is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is XBPGCXGXVHYRIF-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-4-15-33-21-9-6-8-20(16-21)25(30)23-24(19-11-13-28-14-12-19)29(27(32)26(23)31)22-10-5-7-17(2)18(22)3/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).