2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate

C19H12ClFNO5- — CID 7380970

IUPAC2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate
SMILESO=C([O-])CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H13ClFNO5/c20-12-5-1-11(2-6-12)17(25)15-16(10-3-7-13(21)8-4-10)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)/p-1/t16-/m0/s1
InChIKeyYXWDQCYJQWNZPI-INIZCTEOSA-M
MW388.76 g/mol
LogP1.65
Rot. Bonds4

About 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate

2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 7380970) has the molecular formula C19H12ClFNO5- and a molecular weight of 388.76 g/mol. Its IUPAC name is 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate
PubChem CID7380970
Molecular FormulaC19H12ClFNO5-
Molecular Weight388.76 g/mol
Exact Mass388.04
IUPAC Name2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate
SMILESO=C([O-])CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H13ClFNO5/c20-12-5-1-11(2-6-12)17(25)15-16(10-3-7-13(21)8-4-10)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)/p-1/t16-/m0/s1
InChIKeyYXWDQCYJQWNZPI-INIZCTEOSA-M
XLogP1.65
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 51.65
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

2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 7422920
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108694893
3-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5452830
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277198
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetamide
CID 3350737
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
(5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
CID 42591003

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate (CID 7380970) is 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate is O=C([O-])CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is YXWDQCYJQWNZPI-INIZCTEOSA-M. The full InChI is InChI=1S/C19H13ClFNO5/c20-12-5-1-11(2-6-12)17(25)15-16(10-3-7-13(21)8-4-10)22(9-14(23)24)19(27)18(15)26/h1-8,16,25H,9H2,(H,23,24)/p-1/t16-/m0/s1.
What are the key properties of 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate?
2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 388.76 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 7380970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).