(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C29H31FN2O4 — CID 18828262

About (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18828262) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18828262
• Molecular Formula: C29H31FN2O4
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.23
• IUPAC Name: (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3cc(OC)ccc3c2)C1c1ccc(F)cc1
• InChI: InChI=1S/C29H31FN2O4/c1-4-31(5-2)15-6-16-32-26(19-9-12-23(30)13-10-19)25(28(34)29(32)35)27(33)22-8-7-21-18-24(36-3)14-11-20(21)17-22/h7-14,17-18,26,33H,4-6,15-16H2,1-3H3/b27-25+
• InChIKey: WLITXARBRYQLKQ-IMVLJIQESA-N
• XLogP: 5.14
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.14
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 (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 18828262) is (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3cc(OC)ccc3c2)C1c1ccc(F)cc1.

What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WLITXARBRYQLKQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-4-31(5-2)15-6-16-32-26(19-9-12-23(30)13-10-19)25(28(34)29(32)35)27(33)22-8-7-21-18-24(36-3)14-11-20(21)17-22/h7-14,17-18,26,33H,4-6,15-16H2,1-3H3/b27-25+.

What are the key properties of (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 490.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18828262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).