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

C22H22ClFN2O3 — CID 2909328

IUPAC5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-25(2)12-3-13-26-19(14-4-8-16(23)9-5-14)18(21(28)22(26)29)20(27)15-6-10-17(24)11-7-15/h4-11,19,27H,3,12-13H2,1-2H3
InChIKeyJUOPXULQDPTYPQ-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.85
Rot. Bonds6

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

5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 2909328) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID2909328
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-25(2)12-3-13-26-19(14-4-8-16(23)9-5-14)18(21(28)22(26)29)20(27)15-6-10-17(24)11-7-15/h4-11,19,27H,3,12-13H2,1-2H3
InChIKeyJUOPXULQDPTYPQ-UHFFFAOYSA-N
XLogP3.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 2909328) is 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is JUOPXULQDPTYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-25(2)12-3-13-26-19(14-4-8-16(23)9-5-14)18(21(28)22(26)29)20(27)15-6-10-17(24)11-7-15/h4-11,19,27H,3,12-13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 416.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).