methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

C29H22BrCl2FN2O8 — CID 5223850

About methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5223850) has the molecular formula C29H22BrCl2FN2O8 and a molecular weight of 696.31 g/mol. Its IUPAC name is methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 5223850
• Molecular Formula: C29H22BrCl2FN2O8
• Molecular Weight: 696.31 g/mol
• Exact Mass: 693.99
• IUPAC Name: methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(Br)cc(OC)c3O)C2C1=O
• InChI: InChI=1S/C29H22BrCl2FN2O8/c1-42-19-10-12(30)9-17(22(19)36)21-15-7-8-16-20(24(38)35(23(16)37)27(41)43-2)18(15)11-28(31)25(39)34(26(40)29(21,28)32)14-5-3-13(33)4-6-14/h3-7,9-10,16,18,20-21,36H,8,11H2,1-2H3
• InChIKey: HWQXHLPRODAUBB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.31
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 5223850) is methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(Br)cc(OC)c3O)C2C1=O.

What is the InChIKey of methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The InChIKey is HWQXHLPRODAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrCl2FN2O8/c1-42-19-10-12(30)9-17(22(19)36)21-15-7-8-16-20(24(38)35(23(16)37)27(41)43-2)18(15)11-28(31)25(39)34(26(40)29(21,28)32)14-5-3-13(33)4-6-14/h3-7,9-10,16,18,20-21,36H,8,11H2,1-2H3.

What are the key properties of methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 696.31 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5223850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).