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

C26H30Cl2N2O4 — CID 98287118

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

(4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98287118) has the molecular formula C26H30Cl2N2O4 and a molecular weight of 505.44 g/mol. Its IUPAC name is (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98287118
• Molecular Formula: C26H30Cl2N2O4
• Molecular Weight: 505.44 g/mol
• Exact Mass: 504.16
• IUPAC Name: (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H30Cl2N2O4/c1-16(2)15-34-19-9-6-17(7-10-19)24(31)22-23(20-11-8-18(27)14-21(20)28)30(26(33)25(22)32)13-5-12-29(3)4/h6-11,14,16,23,31H,5,12-13,15H2,1-4H3/b24-22+/t23-/m0/s1
• InChIKey: BCENWSRQUXAOLB-AYWGPLOBSA-N
• XLogP: 5.40
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	5.40
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,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 98287118) is (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is BCENWSRQUXAOLB-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4/c1-16(2)15-34-19-9-6-17(7-10-19)24(31)22-23(20-11-8-18(27)14-21(20)28)30(26(33)25(22)32)13-5-12-29(3)4/h6-11,14,16,23,31H,5,12-13,15H2,1-4H3/b24-22+/t23-/m0/s1.

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

(4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 505.44 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98287118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).