(4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C28H27NO3 — CID 108651789

About (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651789) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108651789
• Molecular Formula: C28H27NO3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.20
• IUPAC Name: (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C28H27NO3/c1-18-9-5-8-14-23(18)25-24(27(31)28(32)29(25)22-12-3-2-4-13-22)26(30)21-16-15-19-10-6-7-11-20(19)17-21/h5-11,14-17,22,25,30H,2-4,12-13H2,1H3/b26-24+
• InChIKey: QDAUDJZNEAPZAF-SHHOIMCASA-N
• XLogP: 5.90
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.90
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 (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651789) is (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1C1CCCCC1.

What is the InChIKey of (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is QDAUDJZNEAPZAF-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-9-5-8-14-23(18)25-24(27(31)28(32)29(25)22-12-3-2-4-13-22)26(30)21-16-15-19-10-6-7-11-20(19)17-21/h5-11,14-17,22,25,30H,2-4,12-13H2,1H3/b26-24+.

What are the key properties of (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.53 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).