(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C32H29FN2O3 — CID 108711317

About (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711317) has the molecular formula C32H29FN2O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711317
• Molecular Formula: C32H29FN2O3
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.22
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H29FN2O3/c1-3-34(4-2)27-17-13-23(14-18-27)29-28(30(36)25-12-11-22-7-5-6-8-24(22)19-25)31(37)32(38)35(29)20-21-9-15-26(33)16-10-21/h5-19,29,36H,3-4,20H2,1-2H3/b30-28-
• InChIKey: QQSOWDIDXIJRQQ-HYOGKJQXSA-N
• XLogP: 6.45
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108711317) is (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is QQSOWDIDXIJRQQ-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H29FN2O3/c1-3-34(4-2)27-17-13-23(14-18-27)29-28(30(36)25-12-11-22-7-5-6-8-24(22)19-25)31(37)32(38)35(29)20-21-9-15-26(33)16-10-21/h5-19,29,36H,3-4,20H2,1-2H3/b30-28-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).