(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H29FN2O5 — CID 6121877

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1
InChIInChI=1S/C26H29FN2O5/c1-2-14-34-19-7-5-6-18(17-19)24(30)22-23(20-8-3-4-9-21(20)27)29(26(32)25(22)31)11-10-28-12-15-33-16-13-28/h3-9,17,23,30H,2,10-16H2,1H3/b24-22+
InChIKeyQAFGYRVIQYSWLF-ZNTNEXAZSA-N
MW468.53 g/mol
LogP3.37
Rot. Bonds8

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6121877) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6121877
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1
InChIInChI=1S/C26H29FN2O5/c1-2-14-34-19-7-5-6-18(17-19)24(30)22-23(20-8-3-4-9-21(20)27)29(26(32)25(22)31)11-10-28-12-15-33-16-13-28/h3-9,17,23,30H,2,10-16H2,1H3/b24-22+
InChIKeyQAFGYRVIQYSWLF-ZNTNEXAZSA-N
XLogP3.37
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.37
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

5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635884
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6262450
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208115
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121795
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171486
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4635890
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6122018
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4Z)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6313112
(5R)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1330460

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6121877) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is QAFGYRVIQYSWLF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-2-14-34-19-7-5-6-18(17-19)24(30)22-23(20-8-3-4-9-21(20)27)29(26(32)25(22)31)11-10-28-12-15-33-16-13-28/h3-9,17,23,30H,2,10-16H2,1H3/b24-22+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 468.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).