(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C27H30ClNO4 — CID 108600477

About (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108600477) 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-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108600477
• Molecular Formula: C27H30ClNO4
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.19
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C27H30ClNO4/c1-16(2)21-15-18(11-14-22(21)33-3)25(30)23-24(17-9-12-19(28)13-10-17)29(27(32)26(23)31)20-7-5-4-6-8-20/h9-16,20,24,30H,4-8H2,1-3H3/b25-23-
• InChIKey: SIPBNVVRLKJYLS-BZZOAKBMSA-N
• XLogP: 6.23
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	6.23
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-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108600477) is (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(Cl)cc2)cc1C(C)C.

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

The InChIKey is SIPBNVVRLKJYLS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-16(2)21-15-18(11-14-22(21)33-3)25(30)23-24(17-9-12-19(28)13-10-17)29(27(32)26(23)31)20-7-5-4-6-8-20/h9-16,20,24,30H,4-8H2,1-3H3/b25-23-.

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

(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 467.99 g/mol, XLogP of 6.23, 5 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-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).