4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate

C21H16F2NO5- — CID 7106972

IUPAC4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H17F2NO5/c22-14-8-6-12(7-9-14)19(27)17-18(13-3-1-4-15(23)11-13)24(21(29)20(17)28)10-2-5-16(25)26/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/p-1/t18-/m1/s1
InChIKeyGZCCMEFHSGHHIC-GOSISDBHSA-M
MW400.36 g/mol
LogP1.92
Rot. Bonds6

About 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate

4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate (PubChem CID 7106972) has the molecular formula C21H16F2NO5- and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
PubChem CID7106972
Molecular FormulaC21H16F2NO5-
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H17F2NO5/c22-14-8-6-12(7-9-14)19(27)17-18(13-3-1-4-15(23)11-13)24(21(29)20(17)28)10-2-5-16(25)26/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/p-1/t18-/m1/s1
InChIKeyGZCCMEFHSGHHIC-GOSISDBHSA-M
XLogP1.92
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.92
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

6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
CID 7430052
3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3140872
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
CID 7306015
(5S)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7098555
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349002
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6056038
1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3957110
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6083591

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate?
The IUPAC name of 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate (CID 7106972) is 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate?
The canonical SMILES for 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate is O=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1.
What is the InChIKey of 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate?
The InChIKey is GZCCMEFHSGHHIC-GOSISDBHSA-M. The full InChI is InChI=1S/C21H17F2NO5/c22-14-8-6-12(7-9-14)19(27)17-18(13-3-1-4-15(23)11-13)24(21(29)20(17)28)10-2-5-16(25)26/h1,3-4,6-9,11,18,27H,2,5,10H2,(H,25,26)/p-1/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate?
4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate has a molecular weight of 400.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 7106972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).