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

C30H36N2O6 — CID 4695284

IUPAC4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C30H36N2O6/c1-4-17-38-23-9-7-22(8-10-23)27-26(28(33)25-12-11-24(37-5-2)20-21(25)3)29(34)30(35)32(27)14-6-13-31-15-18-36-19-16-31/h4,7-12,20,27,33H,1,5-6,13-19H2,2-3H3
InChIKeyBLPRQOGOECAFBN-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.10
Rot. Bonds11

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

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4695284) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4695284
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C30H36N2O6/c1-4-17-38-23-9-7-22(8-10-23)27-26(28(33)25-12-11-24(37-5-2)20-21(25)3)29(34)30(35)32(27)14-6-13-31-15-18-36-19-16-31/h4,7-12,20,27,33H,1,5-6,13-19H2,2-3H3
InChIKeyBLPRQOGOECAFBN-UHFFFAOYSA-N
XLogP4.10
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176841
5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3861910
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40846324
(5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31558497
5-(4-ethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3313923
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767752
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977849
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3628097
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557506
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6152733
(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 4695284) is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BLPRQOGOECAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-4-17-38-23-9-7-22(8-10-23)27-26(28(33)25-12-11-24(37-5-2)20-21(25)3)29(34)30(35)32(27)14-6-13-31-15-18-36-19-16-31/h4,7-12,20,27,33H,1,5-6,13-19H2,2-3H3.
What are the key properties of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).