(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C22H22FNO6 — CID 108614159

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1OC
InChIInChI=1S/C22H22FNO6/c1-28-11-10-24-19(14-6-4-5-7-16(14)29-2)18(21(26)22(24)27)20(25)15-12-13(23)8-9-17(15)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyJZTOGHMXHMNJOL-CZIZESTLSA-N
MW415.42 g/mol
LogP2.91
Rot. Bonds7

About (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614159) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614159
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1OC
InChIInChI=1S/C22H22FNO6/c1-28-11-10-24-19(14-6-4-5-7-16(14)29-2)18(21(26)22(24)27)20(25)15-12-13(23)8-9-17(15)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyJZTOGHMXHMNJOL-CZIZESTLSA-N
XLogP2.91
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.91
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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650504
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98354437
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614091
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613132
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 126476669
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620729
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614578
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579947
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580388

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614159) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1OC.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JZTOGHMXHMNJOL-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-28-11-10-24-19(14-6-4-5-7-16(14)29-2)18(21(26)22(24)27)20(25)15-12-13(23)8-9-17(15)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 415.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).