5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H32N2O7 — CID 4204461

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C27H32N2O7/c1-3-36-22-17-19(7-10-21(22)30)24-23(25(31)18-5-8-20(34-2)9-6-18)26(32)27(33)29(24)12-4-11-28-13-15-35-16-14-28/h5-10,17,24,30-31H,3-4,11-16H2,1-2H3
InChIKeyJUQOMEWPRNYUEB-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.94
Rot. Bonds9

About 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4204461) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4204461
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C27H32N2O7/c1-3-36-22-17-19(7-10-21(22)30)24-23(25(31)18-5-8-20(34-2)9-6-18)26(32)27(33)29(24)12-4-11-28-13-15-35-16-14-28/h5-10,17,24,30-31H,3-4,11-16H2,1-2H3
InChIKeyJUQOMEWPRNYUEB-UHFFFAOYSA-N
XLogP2.94
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6201982
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811865
(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
(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-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 74636377
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6222966
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3694910
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289821
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6152733

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4204461) is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is JUQOMEWPRNYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-3-36-22-17-19(7-10-21(22)30)24-23(25(31)18-5-8-20(34-2)9-6-18)26(32)27(33)29(24)12-4-11-28-13-15-35-16-14-28/h5-10,17,24,30-31H,3-4,11-16H2,1-2H3.
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4204461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).