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

C29H37FN2O4 — CID 3588721

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

1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3588721) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3588721
• Molecular Formula: C29H37FN2O4
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccccc1OC
• InChI: InChI=1S/C29H37FN2O4/c1-4-6-17-31(18-7-5-2)19-10-20-32-26(23-11-8-9-12-24(23)36-3)25(28(34)29(32)35)27(33)21-13-15-22(30)16-14-21/h8-9,11-16,26,33H,4-7,10,17-20H2,1-3H3
• InChIKey: ZSSWPNWFPRRXNU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 3588721) is 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccccc1OC.

What is the InChIKey of 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZSSWPNWFPRRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O4/c1-4-6-17-31(18-7-5-2)19-10-20-32-26(23-11-8-9-12-24(23)36-3)25(28(34)29(32)35)27(33)21-13-15-22(30)16-14-21/h8-9,11-16,26,33H,4-7,10,17-20H2,1-3H3.

What are the key properties of 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.62 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3588721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).