N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

C21H19FN2O4 — CID 98216113

IUPACN-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C21H19FN2O4/c1-13(25)23-11-12-24-18(15-9-5-6-10-16(15)22)17(20(27)21(24)28)19(26)14-7-3-2-4-8-14/h2-10,18,26H,11-12H2,1H3,(H,23,25)/b19-17+/t18-/m1/s1
InChIKeyMDPNMHOYEJRAOK-SELCWUDQSA-N
MW382.39 g/mol
LogP2.38
Rot. Bonds5

About N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (PubChem CID 98216113) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
PubChem CID98216113
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC NameN-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C21H19FN2O4/c1-13(25)23-11-12-24-18(15-9-5-6-10-16(15)22)17(20(27)21(24)28)19(26)14-7-3-2-4-8-14/h2-10,18,26H,11-12H2,1H3,(H,23,25)/b19-17+/t18-/m1/s1
InChIKeyMDPNMHOYEJRAOK-SELCWUDQSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
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

N-[2-[(2R)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 7428863
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
(5R)-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 790730
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 569387
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3131291
(5R)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1037075
1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2926508
diethyl-[2-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7385651
(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (CID 98216113) is N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F.
What is the InChIKey of N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is MDPNMHOYEJRAOK-SELCWUDQSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-13(25)23-11-12-24-18(15-9-5-6-10-16(15)22)17(20(27)21(24)28)19(26)14-7-3-2-4-8-14/h2-10,18,26H,11-12H2,1H3,(H,23,25)/b19-17+/t18-/m1/s1.
What are the key properties of N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 382.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 98216113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).