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

C19H15ClFNO4 — CID 110276895

IUPAC(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H15ClFNO4/c1-22-16(10-3-6-12(20)7-4-10)15(18(24)19(22)25)17(23)11-5-8-14(26-2)13(21)9-11/h3-9,16,23H,1-2H3/b17-15+
InChIKeyCLYQUCBYTKGWBU-BMRADRMJSA-N
MW375.78 g/mol
LogP3.54
Rot. Bonds3

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

(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 110276895) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID110276895
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H15ClFNO4/c1-22-16(10-3-6-12(20)7-4-10)15(18(24)19(22)25)17(23)11-5-8-14(26-2)13(21)9-11/h3-9,16,23H,1-2H3/b17-15+
InChIKeyCLYQUCBYTKGWBU-BMRADRMJSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110276904
methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1072328
5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 73260067
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641591
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98353591
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694915
(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 27301014
methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3808998
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694930
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1117300
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 5442713

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (CID 110276895) is (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is CLYQUCBYTKGWBU-BMRADRMJSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c1-22-16(10-3-6-12(20)7-4-10)15(18(24)19(22)25)17(23)11-5-8-14(26-2)13(21)9-11/h3-9,16,23H,1-2H3/b17-15+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 375.78 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 110276895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).