(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C30H32N2O4 — CID 108606282

About (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606282) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606282
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2C)cc1C(C)C
• InChI: InChI=1S/C30H32N2O4/c1-18(2)24-17-20(11-16-25(24)36-6)28(33)26-27(23-10-8-7-9-19(23)3)32(30(35)29(26)34)22-14-12-21(13-15-22)31(4)5/h7-18,27,33H,1-6H3/b28-26+
• InChIKey: ZJTNILYYNWARQQ-BYCLXTJYSA-N
• XLogP: 5.82
• 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	484.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606282) is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2C)cc1C(C)C.

What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZJTNILYYNWARQQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-18(2)24-17-20(11-16-25(24)36-6)28(33)26-27(23-10-8-7-9-19(23)3)32(30(35)29(26)34)22-14-12-21(13-15-22)31(4)5/h7-18,27,33H,1-6H3/b28-26+.

What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).