[3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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

C41H38BN3O8 — CID 3611845

About [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 3611845) has the molecular formula C41H38BN3O8 and a molecular weight of 711.58 g/mol. Its IUPAC name is [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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: 3611845
• Molecular Formula: C41H38BN3O8
• Molecular Weight: 711.58 g/mol
• Exact Mass: 711.28
• IUPAC Name: [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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: CCOc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C41H38BN3O8/c1-3-53-34-20-24(14-19-33(34)46)36-29-17-18-30-35(39(49)44(37(30)47)28-11-7-10-26(21-28)42(51)52)31(29)22-32-38(48)45(43-27-15-12-23(2)13-16-27)40(50)41(32,36)25-8-5-4-6-9-25/h4-17,19-21,30-32,35-36,43,46,51-52H,3,18,22H2,1-2H3
• InChIKey: ONMLQIYCCONYSN-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 156.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 3611845) is [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 CCOc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O.

What is the InChIKey of [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 ONMLQIYCCONYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BN3O8/c1-3-53-34-20-24(14-19-33(34)46)36-29-17-18-30-35(39(49)44(37(30)47)28-11-7-10-26(21-28)42(51)52)31(29)22-32-38(48)45(43-27-15-12-23(2)13-16-27)40(50)41(32,36)25-8-5-4-6-9-25/h4-17,19-21,30-32,35-36,43,46,51-52H,3,18,22H2,1-2H3.

What are the key properties of [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 711.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-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 3611845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).