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

C30H32N2O5 — CID 6138069

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6138069) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6138069
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C30H32N2O5/c1-20-8-4-5-9-23(20)19-37-25-14-12-21(13-15-25)28(34)26-27(22-10-6-11-24(33)18-22)32(30(36)29(26)35)17-7-16-31(2)3/h4-6,8-15,18,27,33-34H,7,16-17,19H2,1-3H3/b28-26+
• InChIKey: KFULOSADZRQDPO-BYCLXTJYSA-N
• XLogP: 4.65
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 6138069) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(O)c2)cc1.

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

The InChIKey is KFULOSADZRQDPO-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20-8-4-5-9-23(20)19-37-25-14-12-21(13-15-25)28(34)26-27(22-10-6-11-24(33)18-22)32(30(36)29(26)35)17-7-16-31(2)3/h4-6,8-15,18,27,33-34H,7,16-17,19H2,1-3H3/b28-26+.

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6138069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).