5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H31FN2O6 — CID 74636377

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C27H31FN2O6/c1-3-36-22-16-18(7-8-21(22)31)24-23(25(32)19-6-5-17(2)20(28)15-19)26(33)27(34)30(24)10-4-9-29-11-13-35-14-12-29/h5-8,15-16,24,31-32H,3-4,9-14H2,1-2H3
InChIKeyZHUXOXOSAAEBNJ-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.38
Rot. Bonds8

About 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 74636377) has the molecular formula C27H31FN2O6 and a molecular weight of 498.55 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID74636377
Molecular FormulaC27H31FN2O6
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C27H31FN2O6/c1-3-36-22-16-18(7-8-21(22)31)24-23(25(32)19-6-5-17(2)20(28)15-19)26(33)27(34)30(24)10-4-9-29-11-13-35-14-12-29/h5-8,15-16,24,31-32H,3-4,9-14H2,1-2H3
InChIKeyZHUXOXOSAAEBNJ-UHFFFAOYSA-N
XLogP3.38
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5448790
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386824
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4204461
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246
5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4524217
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 75082992
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23851617
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662
(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40960187
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585496
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5448007
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176846

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 74636377) is 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is ZHUXOXOSAAEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O6/c1-3-36-22-16-18(7-8-21(22)31)24-23(25(32)19-6-5-17(2)20(28)15-19)26(33)27(34)30(24)10-4-9-29-11-13-35-14-12-29/h5-8,15-16,24,31-32H,3-4,9-14H2,1-2H3.
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 498.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 74636377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).