1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C21H21FN2O3 — CID 3131291

IUPAC1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c1-23(2)12-13-24-18(15-10-6-7-11-16(15)22)17(20(26)21(24)27)19(25)14-8-4-3-5-9-14/h3-11,18,25H,12-13H2,1-2H3
InChIKeyDUVZXMJZBYTZER-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3131291) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3131291
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C21H21FN2O3/c1-23(2)12-13-24-18(15-10-6-7-11-16(15)22)17(20(26)21(24)27)19(25)14-8-4-3-5-9-14/h3-11,18,25H,12-13H2,1-2H3
InChIKeyDUVZXMJZBYTZER-UHFFFAOYSA-N
XLogP2.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.81
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)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323562
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40589912
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98353335
(5R)-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 790730
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447648
1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2926508
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
4-[(Z)-[1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 126956984
4-[[1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 2908456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3131291) is 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DUVZXMJZBYTZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-23(2)12-13-24-18(15-10-6-7-11-16(15)22)17(20(26)21(24)27)19(25)14-8-4-3-5-9-14/h3-11,18,25H,12-13H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 368.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3131291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).