4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

C24H18BrNO4 — CID 3364104

About 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (PubChem CID 3364104) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
• PubChem CID: 3364104
• Molecular Formula: C24H18BrNO4
• Molecular Weight: 464.32 g/mol
• Exact Mass: 463.04
• IUPAC Name: 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
• SMILES: COc1cc(C=C2C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc(Br)c1O
• InChI: InChI=1S/C24H18BrNO4/c1-14-6-5-7-16(10-14)26-23(28)18-9-4-3-8-17(18)19(24(26)29)11-15-12-20(25)22(27)21(13-15)30-2/h3-13,27H,1-2H3
• InChIKey: ZVYRCHHCMYGOJC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.32
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?

The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (CID 3364104) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.

What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?

The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is COc1cc(C=C2C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc(Br)c1O.

What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?

The InChIKey is ZVYRCHHCMYGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-14-6-5-7-16(10-14)26-23(28)18-9-4-3-8-17(18)19(24(26)29)11-15-12-20(25)22(27)21(13-15)30-2/h3-13,27H,1-2H3.

What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 464.32 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 3364104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).