5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C24H27FN2O5 — CID 3146518

IUPAC5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC
InChIInChI=1S/C24H27FN2O5/c1-26(2)12-5-13-27-21(16-8-11-18(31-3)19(14-16)32-4)20(23(29)24(27)30)22(28)15-6-9-17(25)10-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3
InChIKeyZJTSYPKZIITEDS-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.22
Rot. Bonds8

About 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3146518) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID3146518
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC
InChIInChI=1S/C24H27FN2O5/c1-26(2)12-5-13-27-21(16-8-11-18(31-3)19(14-16)32-4)20(23(29)24(27)30)22(28)15-6-9-17(25)10-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3
InChIKeyZJTSYPKZIITEDS-UHFFFAOYSA-N
XLogP3.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3906882
1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3592174
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3148633
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167875
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765142
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 23967782
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580142
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6053091
(5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1050151
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3146518) is 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ZJTSYPKZIITEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-26(2)12-5-13-27-21(16-8-11-18(31-3)19(14-16)32-4)20(23(29)24(27)30)22(28)15-6-9-17(25)10-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 442.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3146518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).