(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H32N2O5 — CID 6121663

IUPAC(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C27H32N2O5/c1-3-19-8-10-20(11-9-19)24-23(25(30)21-6-5-7-22(18-21)34-4-2)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/b25-23+
InChIKeyWSCRDJGEYWFHRM-WJTDDFOZSA-N
MW464.56 g/mol
LogP3.40
Rot. Bonds8

About (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6121663) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6121663
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C27H32N2O5/c1-3-19-8-10-20(11-9-19)24-23(25(30)21-6-5-7-22(18-21)34-4-2)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/b25-23+
InChIKeyWSCRDJGEYWFHRM-WJTDDFOZSA-N
XLogP3.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.40
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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2940894
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121659
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635437
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121795
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463
(4E)-5-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171243
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121543
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18812004
(4E)-5-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6170597

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6121663) is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(CC)cc2)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is WSCRDJGEYWFHRM-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-19-8-10-20(11-9-19)24-23(25(30)21-6-5-7-22(18-21)34-4-2)26(31)27(32)29(24)13-12-28-14-16-33-17-15-28/h5-11,18,24,30H,3-4,12-17H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 464.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).