(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H26FNO6 — CID 6171511

IUPAC(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)cc1OCC
InChIInChI=1S/C25H26FNO6/c1-4-13-33-19-11-8-17(15-20(19)32-5-2)22-21(23(28)16-6-9-18(26)10-7-16)24(29)25(30)27(22)12-14-31-3/h4,6-11,15,22,28H,1,5,12-14H2,2-3H3/b23-21+
InChIKeyTULJKQCPBPCQPU-XTQSDGFTSA-N
MW455.48 g/mol
LogP3.86
Rot. Bonds10

About (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 6171511) has the molecular formula C25H26FNO6 and a molecular weight of 455.48 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID6171511
Molecular FormulaC25H26FNO6
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)cc1OCC
InChIInChI=1S/C25H26FNO6/c1-4-13-33-19-11-8-17(15-20(19)32-5-2)22-21(23(28)16-6-9-18(26)10-7-16)24(29)25(30)27(22)12-14-31-3/h4,6-11,15,22,28H,1,5,12-14H2,2-3H3/b23-21+
InChIKeyTULJKQCPBPCQPU-XTQSDGFTSA-N
XLogP3.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.86
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6118888
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580142
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664571
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27304476
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6113916
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7395113
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7410756
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98323298
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 23848220
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4629872
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3416709

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 6171511) is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)cc1OCC.
What is the InChIKey of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is TULJKQCPBPCQPU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26FNO6/c1-4-13-33-19-11-8-17(15-20(19)32-5-2)22-21(23(28)16-6-9-18(26)10-7-16)24(29)25(30)27(22)12-14-31-3/h4,6-11,15,22,28H,1,5,12-14H2,2-3H3/b23-21+.
What are the key properties of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 455.48 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).