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

C31H28N2O4 — CID 108668359

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

(4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108668359) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108668359
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H28N2O4/c1-4-37-24-12-8-11-23(19-24)33-28(21-15-17-22(18-16-21)32(2)3)27(30(35)31(33)36)29(34)26-14-7-10-20-9-5-6-13-25(20)26/h5-19,28,34H,4H2,1-3H3/b29-27-
• InChIKey: SGQBVYQFBFCDOT-OHYPFYFLSA-N
• XLogP: 5.93
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.93
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 (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108668359) is (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is SGQBVYQFBFCDOT-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-4-37-24-12-8-11-23(19-24)33-28(21-15-17-22(18-16-21)32(2)3)27(30(35)31(33)36)29(34)26-14-7-10-20-9-5-6-13-25(20)26/h5-19,28,34H,4H2,1-3H3/b29-27-.

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

(4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 492.58 g/mol, XLogP of 5.93, 6 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-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).