(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H27NO3 — CID 27304865

About (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 27304865) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 27304865
• Molecular Formula: C28H27NO3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.20
• IUPAC Name: (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C28H27NO3/c1-18(2)21-13-15-22(16-14-21)25-24(26(30)23-11-9-19(3)10-12-23)27(31)28(32)29(25)17-20-7-5-4-6-8-20/h4-16,18,25,30H,17H2,1-3H3/t25-/m0/s1
• InChIKey: DQKQQBXOALQRPM-VWLOTQADSA-N
• XLogP: 5.74
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 27304865) is (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is DQKQQBXOALQRPM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18(2)21-13-15-22(16-14-21)25-24(26(30)23-11-9-19(3)10-12-23)27(31)28(32)29(25)17-20-7-5-4-6-8-20/h4-16,18,25,30H,17H2,1-3H3/t25-/m0/s1.

What are the key properties of (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.53 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27304865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).