(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C20H20FNO4S — CID 108661470

IUPAC(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1sccc1C
InChIInChI=1S/C20H20FNO4S/c1-11-6-9-27-19(11)16-15(18(24)20(25)22(16)7-8-26-3)17(23)13-4-5-14(21)12(2)10-13/h4-6,9-10,16,23H,7-8H2,1-3H3/b17-15-
InChIKeyJUKJGQCMHPRQGG-ICFOKQHNSA-N
MW389.45 g/mol
LogP3.57
Rot. Bonds5

About (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661470) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108661470
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1sccc1C
InChIInChI=1S/C20H20FNO4S/c1-11-6-9-27-19(11)16-15(18(24)20(25)22(16)7-8-26-3)17(23)13-4-5-14(21)12(2)10-13/h4-6,9-10,16,23H,7-8H2,1-3H3/b17-15-
InChIKeyJUKJGQCMHPRQGG-ICFOKQHNSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.57
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

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661455
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636004
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108641351
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662733
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663075
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661570
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661541
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661454
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610876
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696567

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661470) is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1sccc1C.
What is the InChIKey of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JUKJGQCMHPRQGG-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-11-6-9-27-19(11)16-15(18(24)20(25)22(16)7-8-26-3)17(23)13-4-5-14(21)12(2)10-13/h4-6,9-10,16,23H,7-8H2,1-3H3/b17-15-.
What are the key properties of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 389.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).