(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C21H22N2O5 — CID 108614609

IUPAC(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-27-13-5-12-23-18(15-6-3-4-7-16(15)28-2)17(20(25)21(23)26)19(24)14-8-10-22-11-9-14/h3-4,6-11,18,24H,5,12-13H2,1-2H3/b19-17-
InChIKeyGTTJUSXXZZXKDW-ZPHPHTNESA-N
MW382.42 g/mol
LogP2.55
Rot. Bonds7

About (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108614609) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108614609
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-27-13-5-12-23-18(15-6-3-4-7-16(15)28-2)17(20(25)21(23)26)19(24)14-8-10-22-11-9-14/h3-4,6-11,18,24H,5,12-13H2,1-2H3/b19-17-
InChIKeyGTTJUSXXZZXKDW-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': 'Aliphatic_long_chain', '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(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614613
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 126476669
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580425
(4E,5S)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98324917
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108580206
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614604
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646333
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 7562213
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40578551
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580063
4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3942023

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108614609) is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1ccccc1OC.
What is the InChIKey of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is GTTJUSXXZZXKDW-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-13-5-12-23-18(15-6-3-4-7-16(15)28-2)17(20(25)21(23)26)19(24)14-8-10-22-11-9-14/h3-4,6-11,18,24H,5,12-13H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-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-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).