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

C23H25FN2O3 — CID 108640343

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)ccc1F
InChIInChI=1S/C23H25FN2O3/c1-15-14-17(10-11-18(15)24)21(27)19-20(16-8-5-4-6-9-16)26(23(29)22(19)28)13-7-12-25(2)3/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19-
InChIKeySOTJSQZAGLUWHI-VZCXRCSSSA-N
MW396.46 g/mol
LogP3.51
Rot. Bonds6

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640343) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108640343
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)ccc1F
InChIInChI=1S/C23H25FN2O3/c1-15-14-17(10-11-18(15)24)21(27)19-20(16-8-5-4-6-9-16)26(23(29)22(19)28)13-7-12-25(2)3/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19-
InChIKeySOTJSQZAGLUWHI-VZCXRCSSSA-N
XLogP3.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.51
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-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645698
(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 27301014
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619930
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643813
1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3148736
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3148633
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712811
1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 2911384
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108640343) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)ccc1F.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is SOTJSQZAGLUWHI-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-14-17(10-11-18(15)24)21(27)19-20(16-8-5-4-6-9-16)26(23(29)22(19)28)13-7-12-25(2)3/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 396.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).