7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C23H18BrClFNO3 — CID 4620736

About 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4620736) has the molecular formula C23H18BrClFNO3 and a molecular weight of 490.76 g/mol. Its IUPAC name is 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 4620736
• Molecular Formula: C23H18BrClFNO3
• Molecular Weight: 490.76 g/mol
• Exact Mass: 489.01
• IUPAC Name: 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CCC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C2(C)C1c1cc(Br)ccc1O
• InChI: InChI=1S/C23H18BrClFNO3/c1-3-12-4-7-16-21(29)27(14-6-8-18(26)17(25)11-14)22(30)23(16,2)20(12)15-10-13(24)5-9-19(15)28/h3-6,8-11,16,20,28H,1,7H2,2H3
• InChIKey: QZGJJUVQVUYUNU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4620736) is 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C2(C)C1c1cc(Br)ccc1O.

What is the InChIKey of 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is QZGJJUVQVUYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClFNO3/c1-3-12-4-7-16-21(29)27(14-6-8-18(26)17(25)11-14)22(30)23(16,2)20(12)15-10-13(24)5-9-19(15)28/h3-6,8-11,16,20,28H,1,7H2,2H3.

What are the key properties of 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 490.76 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-hydroxyphenyl)-2-(3-chloro-4-fluorophenyl)-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4620736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).