(4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C30H34N2O4 — CID 18828193

About (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18828193) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18828193
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccc(C(C)(C)C)cc3)ccc2c1
• InChI: InChI=1S/C30H34N2O4/c1-30(2,3)23-12-9-19(10-13-23)26-25(28(34)29(35)32(26)16-15-31(4)5)27(33)22-8-7-21-18-24(36-6)14-11-20(21)17-22/h7-14,17-18,26,33H,15-16H2,1-6H3/b27-25+
• InChIKey: AWTLBGJIHHLCNU-IMVLJIQESA-N
• XLogP: 5.13
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.13
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)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 18828193) is (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccc(C(C)(C)C)cc3)ccc2c1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is AWTLBGJIHHLCNU-IMVLJIQESA-N. The full InChI is InChI=1S/C30H34N2O4/c1-30(2,3)23-12-9-19(10-13-23)26-25(28(34)29(35)32(26)16-15-31(4)5)27(33)22-8-7-21-18-24(36-6)14-11-20(21)17-22/h7-14,17-18,26,33H,15-16H2,1-6H3/b27-25+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 486.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18828193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).