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

C30H30Cl2N2O4 — CID 6190558

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

(4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190558) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190558
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3ccc(Cl)c(Cl)c3)cc2)c1
• InChI: InChI=1S/C30H30Cl2N2O4/c1-19-6-4-7-20(16-19)18-38-23-11-8-21(9-12-23)28(35)26-27(22-10-13-24(31)25(32)17-22)34(30(37)29(26)36)15-5-14-33(2)3/h4,6-13,16-17,27,35H,5,14-15,18H2,1-3H3/b28-26+
• InChIKey: DZKXPHIFLLNROB-BYCLXTJYSA-N
• XLogP: 6.25
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	6.25
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-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190558) is (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3ccc(Cl)c(Cl)c3)cc2)c1.

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

The InChIKey is DZKXPHIFLLNROB-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-19-6-4-7-20(16-19)18-38-23-11-8-21(9-12-23)28(35)26-27(22-10-13-24(31)25(32)17-22)34(30(37)29(26)36)15-5-14-33(2)3/h4,6-13,16-17,27,35H,5,14-15,18H2,1-3H3/b28-26+.

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

(4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 553.49 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).