(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C23H25FN2O3 — CID 108619930

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C23H25FN2O3/c1-14-6-5-7-16(12-14)20-19(21(27)17-8-9-18(24)15(2)13-17)22(28)23(29)26(20)11-10-25(3)4/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-
InChIKeyIFZKAHORZIVIHE-VZCXRCSSSA-N
MW396.46 g/mol
LogP3.43
Rot. Bonds5

About (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108619930) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108619930
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C23H25FN2O3/c1-14-6-5-7-16(12-14)20-19(21(27)17-8-9-18(24)15(2)13-17)22(28)23(29)26(20)11-10-25(3)4/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-
InChIKeyIFZKAHORZIVIHE-VZCXRCSSSA-N
XLogP3.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.43
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

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640343
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712811
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643813
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619957
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648360
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620243
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645698
(4E,5R)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98352781
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
[3-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611292

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108619930) is (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IFZKAHORZIVIHE-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-6-5-7-16(12-14)20-19(21(27)17-8-9-18(24)15(2)13-17)22(28)23(29)26(20)11-10-25(3)4/h5-9,12-13,20,27H,10-11H2,1-4H3/b21-19-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 396.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).