(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C21H22N2O5 — CID 108625030

IUPAC(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1
InChIInChI=1S/C21H22N2O5/c1-3-28-15-8-6-7-14(13-15)19(24)17-18(16-9-4-5-10-22-16)23(11-12-27-2)21(26)20(17)25/h4-10,13,18,24H,3,11-12H2,1-2H3/b19-17-
InChIKeyWUXBPMBIBXVYJN-ZPHPHTNESA-N
MW382.42 g/mol
LogP2.55
Rot. Bonds7

About (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625030) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625030
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1
InChIInChI=1S/C21H22N2O5/c1-3-28-15-8-6-7-14(13-15)19(24)17-18(16-9-4-5-10-22-16)23(11-12-27-2)21(26)20(17)25/h4-10,13,18,24H,3,11-12H2,1-2H3/b19-17-
InChIKeyWUXBPMBIBXVYJN-ZPHPHTNESA-N
XLogP2.55
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.55
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-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625029
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(4E,5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7098184
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272731
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625061
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631082
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625050
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6121453
(4Z)-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589684
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627288
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636449

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625030) is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccn2)c1.
What is the InChIKey of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is WUXBPMBIBXVYJN-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-28-15-8-6-7-14(13-15)19(24)17-18(16-9-4-5-10-22-16)23(11-12-27-2)21(26)20(17)25/h4-10,13,18,24H,3,11-12H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 382.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).