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

C39H32BClN2O7 — CID 4099199

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

[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 4099199) has the molecular formula C39H32BClN2O7 and a molecular weight of 686.96 g/mol. Its IUPAC name is [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 4099199
• Molecular Formula: C39H32BClN2O7
• Molecular Weight: 686.96 g/mol
• Exact Mass: 686.20
• IUPAC Name: [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C39H32BClN2O7/c1-21-17-22(13-16-32(21)44)34-28-14-15-29-33(37(47)42(35(29)45)26-11-5-9-24(18-26)40(49)50)30(28)20-31-36(46)43(27-12-6-10-25(41)19-27)38(48)39(31,34)23-7-3-2-4-8-23/h2-14,16-19,29-31,33-34,44,49-50H,15,20H2,1H3
• InChIKey: KMSVEPVMOFCHTI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.96
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 4099199) is [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-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-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is Cc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O.

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

The InChIKey is KMSVEPVMOFCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BClN2O7/c1-21-17-22(13-16-32(21)44)34-28-14-15-29-33(37(47)42(35(29)45)26-11-5-9-24(18-26)40(49)50)30(28)20-31-36(46)43(27-12-6-10-25(41)19-27)38(48)39(31,34)23-7-3-2-4-8-23/h2-14,16-19,29-31,33-34,44,49-50H,15,20H2,1H3.

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

[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 686.96 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 4099199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).