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

C30H39FN2O5 — CID 3592174

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

1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3592174) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3592174
• Molecular Formula: C30H39FN2O5
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C30H39FN2O5/c1-5-7-16-32(17-8-6-2)18-9-19-33-27(22-12-15-24(37-3)25(20-22)38-4)26(29(35)30(33)36)28(34)21-10-13-23(31)14-11-21/h10-15,20,27,34H,5-9,16-19H2,1-4H3
• InChIKey: CAOBVJMCGQJTFY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3592174) is 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(OC)c(OC)c1.

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

The InChIKey is CAOBVJMCGQJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O5/c1-5-7-16-32(17-8-6-2)18-9-19-33-27(22-12-15-24(37-3)25(20-22)38-4)26(29(35)30(33)36)28(34)21-10-13-23(31)14-11-21/h10-15,20,27,34H,5-9,16-19H2,1-4H3.

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

1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 526.65 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3592174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).