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

C26H24N2O5 — CID 4038469

IUPAC4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)C1c1ccncc1
InChIInChI=1S/C26H24N2O5/c1-32-16-15-28-23(19-11-13-27-14-12-19)22(25(30)26(28)31)24(29)20-7-9-21(10-8-20)33-17-18-5-3-2-4-6-18/h2-14,23,29H,15-17H2,1H3
InChIKeyFBJUASGXJXIHBF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.73
Rot. Bonds8

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

4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 4038469) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID4038469
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)C1c1ccncc1
InChIInChI=1S/C26H24N2O5/c1-32-16-15-28-23(19-11-13-27-14-12-19)22(25(30)26(28)31)24(29)20-7-9-21(10-8-20)33-17-18-5-3-2-4-6-18/h2-14,23,29H,15-17H2,1H3
InChIKeyFBJUASGXJXIHBF-UHFFFAOYSA-N
XLogP3.73
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.73
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

(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98325483
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108690298
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108691234
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 3785625
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703030
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705355
(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 18811616
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4571774
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6294782
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6121315
4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3248663
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108691244

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 4038469) is 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)C1c1ccncc1.
What is the InChIKey of 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FBJUASGXJXIHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-32-16-15-28-23(19-11-13-27-14-12-19)22(25(30)26(28)31)24(29)20-7-9-21(10-8-20)33-17-18-5-3-2-4-6-18/h2-14,23,29H,15-17H2,1H3.
What are the key properties of 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4038469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).