(4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H34Cl2N2O4 — CID 98378449

About (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98378449) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98378449
• Molecular Formula: C28H34Cl2N2O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.19
• IUPAC Name: (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H34Cl2N2O4/c1-6-31(7-2)12-13-32-25(19-8-11-22(29)23(30)15-19)24(27(34)28(32)35)26(33)21-10-9-20(14-18(21)5)36-16-17(3)4/h8-11,14-15,17,25,33H,6-7,12-13,16H2,1-5H3/b26-24+/t25-/m0/s1
• InChIKey: IDDWEIBADOMXLZ-IUKMQXEJSA-N
• XLogP: 6.10
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.10
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,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 98378449) is (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is IDDWEIBADOMXLZ-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-6-31(7-2)12-13-32-25(19-8-11-22(29)23(30)15-19)24(27(34)28(32)35)26(33)21-10-9-20(14-18(21)5)36-16-17(3)4/h8-11,14-15,17,25,33H,6-7,12-13,16H2,1-5H3/b26-24+/t25-/m0/s1.

What are the key properties of (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

(4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 533.50 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98378449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).