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

C22H24N2O5 — CID 108625029

IUPAC(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1
InChIInChI=1S/C22H24N2O5/c1-3-12-29-16-8-6-7-15(14-16)20(25)18-19(17-9-4-5-10-23-17)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,25H,3,11-13H2,1-2H3/b20-18-
InChIKeyCGZRGSMGBLSBNL-ZZEZOPTASA-N
MW396.44 g/mol
LogP2.94
Rot. Bonds8

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625029) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625029
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1
InChIInChI=1S/C22H24N2O5/c1-3-12-29-16-8-6-7-15(14-16)20(25)18-19(17-9-4-5-10-23-17)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,25H,3,11-13H2,1-2H3/b20-18-
InChIKeyCGZRGSMGBLSBNL-ZZEZOPTASA-N
XLogP2.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625030
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627288
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590378
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626505
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631617
(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 27314576
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625061
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624855
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169422
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169542

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625029) is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is CGZRGSMGBLSBNL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-12-29-16-8-6-7-15(14-16)20(25)18-19(17-9-4-5-10-23-17)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,25H,3,11-13H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 396.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).