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

C28H28N2O4 — CID 108583767

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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108583767) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108583767
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccc(C)c2)c(C)c1
• InChI: InChI=1S/C28H28N2O4/c1-17-7-6-8-19(15-17)25-24(26(31)23-14-13-22(34-5)16-18(23)2)27(32)28(33)30(25)21-11-9-20(10-12-21)29(3)4/h6-16,25,31H,1-5H3/b26-24-
• InChIKey: ZFLDWABXIVMRKT-LCUIJRPUSA-N
• XLogP: 5.00
• TPSA: 70.08 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	456.54
LogP ≤ 5	5.00
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 (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108583767) is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccc(C)c2)c(C)c1.

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

The InChIKey is ZFLDWABXIVMRKT-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17-7-6-8-19(15-17)25-24(26(31)23-14-13-22(34-5)16-18(23)2)27(32)28(33)30(25)21-11-9-20(10-12-21)29(3)4/h6-16,25,31H,1-5H3/b26-24-.

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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).