1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C23H24FN3O5 — CID 2926109

IUPAC1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3
InChIKeySVLXVQBOQRBTFD-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.50
Rot. Bonds8

About 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 2926109) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID2926109
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3
InChIKeySVLXVQBOQRBTFD-UHFFFAOYSA-N
XLogP3.50
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 2926109) is 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is SVLXVQBOQRBTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 441.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2926109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).