(5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H30ClNO5 — CID 27290917

About (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 27290917) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 27290917
• Molecular Formula: C26H30ClNO5
• Molecular Weight: 471.98 g/mol
• Exact Mass: 471.18
• IUPAC Name: (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClNO5/c1-16(2)15-33-20-10-11-21(17(3)14-20)24(29)22-23(18-6-8-19(27)9-7-18)28(12-5-13-32-4)26(31)25(22)30/h6-11,14,16,23,29H,5,12-13,15H2,1-4H3/t23-/m0/s1
• InChIKey: TXODYEQBVVWQFG-QHCPKHFHSA-N
• XLogP: 5.14
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.98
LogP ≤ 5	5.14
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': 'Aliphatic_long_chain', '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 (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 27290917) is (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is TXODYEQBVVWQFG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-16(2)15-33-20-10-11-21(17(3)14-20)24(29)22-23(18-6-8-19(27)9-7-18)28(12-5-13-32-4)26(31)25(22)30/h6-11,14,16,23,29H,5,12-13,15H2,1-4H3/t23-/m0/s1.

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

(5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 471.98 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-chlorophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27290917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).