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

C27H32N2O6 — CID 23932834

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H32N2O6/c1-3-35-21-10-8-19(9-11-21)25(30)23-24(20-6-4-7-22(18-20)33-2)29(27(32)26(23)31)13-5-12-28-14-16-34-17-15-28/h4,6-11,18,24,30H,3,5,12-17H2,1-2H3/b25-23-
InChIKeyFCTUQMDHZPXXIA-BZZOAKBMSA-N
MW480.56 g/mol
LogP3.24
Rot. Bonds9

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 23932834) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID23932834
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H32N2O6/c1-3-35-21-10-8-19(9-11-21)25(30)23-24(20-6-4-7-22(18-20)33-2)29(27(32)26(23)31)13-5-12-28-14-16-34-17-15-28/h4,6-11,18,24,30H,3,5,12-17H2,1-2H3/b25-23-
InChIKeyFCTUQMDHZPXXIA-BZZOAKBMSA-N
XLogP3.24
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3421357
4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3402132
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2917666
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122543
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6152733
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191859
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40839080
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3738479
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40846174
(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 (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 23932834) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is FCTUQMDHZPXXIA-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-35-21-10-8-19(9-11-21)25(30)23-24(20-6-4-7-22(18-20)33-2)29(27(32)26(23)31)13-5-12-28-14-16-34-17-15-28/h4,6-11,18,24,30H,3,5,12-17H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23932834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).