[3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C40H34BCl2N3O9 — CID 4061997

About [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 4061997) has the molecular formula C40H34BCl2N3O9 and a molecular weight of 782.44 g/mol. Its IUPAC name is [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 4061997
• Molecular Formula: C40H34BCl2N3O9
• Molecular Weight: 782.44 g/mol
• Exact Mass: 781.18
• IUPAC Name: [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C42)C3c2c(O)cccc2OC)cc1
• InChI: InChI=1S/C40H34BCl2N3O9/c1-54-24-12-9-20(10-13-24)40-28(37(49)46(39(40)51)44-30-16-11-22(42)18-29(30)43)19-27-25(35(40)34-31(47)7-4-8-32(34)55-2)14-15-26-33(27)38(50)45(36(26)48)23-6-3-5-21(17-23)41(52)53/h3-14,16-18,26-28,33,35,44,47,52-53H,15,19H2,1-2H3
• InChIKey: GGQNBQCHUGLWRQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 165.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 4061997) is [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C42)C3c2c(O)cccc2OC)cc1.

What is the InChIKey of [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is GGQNBQCHUGLWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BCl2N3O9/c1-54-24-12-9-20(10-13-24)40-28(37(49)46(39(40)51)44-30-16-11-22(42)18-29(30)43)19-27-25(35(40)34-31(47)7-4-8-32(34)55-2)14-15-26-33(27)38(50)45(36(26)48)23-6-3-5-21(17-23)41(52)53/h3-14,16-18,26-28,33,35,44,47,52-53H,15,19H2,1-2H3.

What are the key properties of [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 782.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-(2,4-dichloroanilino)-6-(2-hydroxy-6-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 4061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).