2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione

C27H28N2O4 — CID 135448647

About 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione

2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione (PubChem CID 135448647) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
• PubChem CID: 135448647
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
• SMILES: Cc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C27H28N2O4/c1-17-10-12-18(13-11-17)28-21-15-27(2,3)16-23(31)24(21)22(30)9-6-14-29-25(32)19-7-4-5-8-20(19)26(29)33/h4-5,7-8,10-13,30H,6,9,14-16H2,1-3H3/b24-22?,28-21+
• InChIKey: CXCLBFWXRNGHDZ-WZRKAEMYSA-N
• XLogP: 5.35
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.35
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione (CID 135448647) is 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione is Cc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione?

The InChIKey is CXCLBFWXRNGHDZ-WZRKAEMYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-10-12-18(13-11-17)28-21-15-27(2,3)16-23(31)24(21)22(30)9-6-14-29-25(32)19-7-4-5-8-20(19)26(29)33/h4-5,7-8,10-13,30H,6,9,14-16H2,1-3H3/b24-22?,28-21+.

What are the key properties of 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione?

2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 444.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 135448647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).