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

C20H21FN2O4 — CID 2907579

IUPAC1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccco1
InChIInChI=1S/C20H21FN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3
InChIKeyWHVCJBLUQCCOBF-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.79
Rot. Bonds6

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

1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 2907579) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID2907579
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccco1
InChIInChI=1S/C20H21FN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3
InChIKeyWHVCJBLUQCCOBF-UHFFFAOYSA-N
XLogP2.79
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 2907579) is 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccco1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is WHVCJBLUQCCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 372.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2907579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).