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

C31H34N2O5 — CID 108706610

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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706610) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706610
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1C
• InChI: InChI=1S/C31H34N2O5/c1-18(2)38-24-14-12-23(13-15-24)33-28(21-8-10-22(11-9-21)32(5)6)27(30(35)31(33)36)29(34)25-16-20(4)26(37-7)17-19(25)3/h8-18,28,34H,1-7H3/b29-27+
• InChIKey: XKJYCZWPPWEQRO-ORIPQNMZSA-N
• XLogP: 5.79
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108706610) is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1C.

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

The InChIKey is XKJYCZWPPWEQRO-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-18(2)38-24-14-12-23(13-15-24)33-28(21-8-10-22(11-9-21)32(5)6)27(30(35)31(33)36)29(34)25-16-20(4)26(37-7)17-19(25)3/h8-18,28,34H,1-7H3/b29-27+.

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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).