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

C22H22FNO5 — CID 108650504

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1C
InChIInChI=1S/C22H22FNO5/c1-13-6-4-5-7-15(13)19-18(21(26)22(27)24(19)10-11-28-2)20(25)16-12-14(23)8-9-17(16)29-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyVONGYDDJLRTUAX-CZIZESTLSA-N
MW399.42 g/mol
LogP3.21
Rot. Bonds6

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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650504) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650504
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1C
InChIInChI=1S/C22H22FNO5/c1-13-6-4-5-7-15(13)19-18(21(26)22(27)24(19)10-11-28-2)20(25)16-12-14(23)8-9-17(16)29-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyVONGYDDJLRTUAX-CZIZESTLSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614159
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650439
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613132
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614091
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98354437
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620729
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652177
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650504) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VONGYDDJLRTUAX-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-13-6-4-5-7-15(13)19-18(21(26)22(27)24(19)10-11-28-2)20(25)16-12-14(23)8-9-17(16)29-3/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-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 399.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).