5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H33N3O5 — CID 5185743

IUPAC5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-17-35-22-7-5-20(6-8-22)24-23(25(31)21-9-11-28-12-10-21)26(32)27(33)30(24)14-4-13-29-15-18-34-19-16-29/h5-12,24,31H,2-4,13-19H2,1H3
InChIKeyCQDLIFVPEZTJFF-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.40
Rot. Bonds10

About 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 5185743) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID5185743
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C27H33N3O5/c1-2-3-17-35-22-7-5-20(6-8-22)24-23(25(31)21-9-11-28-12-10-21)26(32)27(33)30(24)14-4-13-29-15-18-34-19-16-29/h5-12,24,31H,2-4,13-19H2,1H3
InChIKeyCQDLIFVPEZTJFF-UHFFFAOYSA-N
XLogP3.40
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6294786
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344058
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344056
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 5189952
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5261325
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3471634
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6152733
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3345307
4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 171151629
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 5185743) is 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is CQDLIFVPEZTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-3-17-35-22-7-5-20(6-8-22)24-23(25(31)21-9-11-28-12-10-21)26(32)27(33)30(24)14-4-13-29-15-18-34-19-16-29/h5-12,24,31H,2-4,13-19H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 479.58 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5185743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).