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

C28H34N2O5 — CID 23851617

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H34N2O5/c1-4-35-23-11-10-22(18-20(23)3)26(31)24-25(21-8-6-19(2)7-9-21)30(28(33)27(24)32)13-5-12-29-14-16-34-17-15-29/h6-11,18,25,31H,4-5,12-17H2,1-3H3/b26-24-
InChIKeyORLFKWCGRTWKJA-LCUIJRPUSA-N
MW478.59 g/mol
LogP3.85
Rot. Bonds8

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

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 23851617) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID23851617
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H34N2O5/c1-4-35-23-11-10-22(18-20(23)3)26(31)24-25(21-8-6-19(2)7-9-21)30(28(33)27(24)32)13-5-12-29-14-16-34-17-15-29/h6-11,18,25,31H,4-5,12-17H2,1-3H3/b26-24-
InChIKeyORLFKWCGRTWKJA-LCUIJRPUSA-N
XLogP3.85
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168110
5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4524217
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176846
(5R)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31558497
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6257851
(4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 126477607
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586
(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-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4081317
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 23851617) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is ORLFKWCGRTWKJA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-35-23-11-10-22(18-20(23)3)26(31)24-25(21-8-6-19(2)7-9-21)30(28(33)27(24)32)13-5-12-29-14-16-34-17-15-29/h6-11,18,25,31H,4-5,12-17H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 478.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23851617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).