(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H30ClNO4 — CID 108600493

About (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108600493) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108600493
• Molecular Formula: C27H30ClNO4
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.19
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H30ClNO4/c1-17(2)16-33-22-14-10-19(11-15-22)25(30)23-24(18-8-12-20(28)13-9-18)29(27(32)26(23)31)21-6-4-3-5-7-21/h8-15,17,21,24,30H,3-7,16H2,1-2H3/b25-23-
• InChIKey: LQILEFLHYLQCDO-BZZOAKBMSA-N
• XLogP: 6.13
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108600493) is (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is LQILEFLHYLQCDO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-17(2)16-33-22-14-10-19(11-15-22)25(30)23-24(18-8-12-20(28)13-9-18)29(27(32)26(23)31)21-6-4-3-5-7-21/h8-15,17,21,24,30H,3-7,16H2,1-2H3/b25-23-.

What are the key properties of (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 467.99 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).