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

C32H42N2O6 — CID 5176846

IUPAC4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C32H42N2O6/c1-4-6-7-19-40-26-12-9-24(10-13-26)29-28(30(35)25-11-14-27(39-5-2)23(3)22-25)31(36)32(37)34(29)16-8-15-33-17-20-38-21-18-33/h9-14,22,29,35H,4-8,15-21H2,1-3H3
InChIKeyIJGAGKVBFAMGEF-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.11
Rot. Bonds13

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

4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5176846) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5176846
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Name4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C32H42N2O6/c1-4-6-7-19-40-26-12-9-24(10-13-26)29-28(30(35)25-11-14-27(39-5-2)23(3)22-25)31(36)32(37)34(29)16-8-15-33-17-20-38-21-18-33/h9-14,22,29,35H,4-8,15-21H2,1-3H3
InChIKeyIJGAGKVBFAMGEF-UHFFFAOYSA-N
XLogP5.11
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.11
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

5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3489008
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23851617
(5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31558497
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386824
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3262000
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40860195
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23740720
(5R)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557679
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811865
5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4524217
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4658841
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98378465

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 5176846) is 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IJGAGKVBFAMGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-4-6-7-19-40-26-12-9-24(10-13-26)29-28(30(35)25-11-14-27(39-5-2)23(3)22-25)31(36)32(37)34(29)16-8-15-33-17-20-38-21-18-33/h9-14,22,29,35H,4-8,15-21H2,1-3H3.
What are the key properties of 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 550.70 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5176846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).