(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C28H24N2O4 — CID 108581336

About (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108581336) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108581336
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C28H24N2O4/c1-29(2)22-13-11-19(12-14-22)25-24(27(32)28(33)30(25)17-23-8-5-15-34-23)26(31)21-10-9-18-6-3-4-7-20(18)16-21/h3-16,25,31H,17H2,1-2H3/b26-24-
• InChIKey: LNUNKGJYUMFEPP-LCUIJRPUSA-N
• XLogP: 5.12
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108581336) is (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is LNUNKGJYUMFEPP-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-29(2)22-13-11-19(12-14-22)25-24(27(32)28(33)30(25)17-23-8-5-15-34-23)26(31)21-10-9-18-6-3-4-7-20(18)16-21/h3-16,25,31H,17H2,1-2H3/b26-24-.

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

(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108581336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).