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

C39H28BrClN2O8 — CID 4129150

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

4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 4129150) has the molecular formula C39H28BrClN2O8 and a molecular weight of 768.02 g/mol. Its IUPAC name is 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 4129150
• Molecular Formula: C39H28BrClN2O8
• Molecular Weight: 768.02 g/mol
• Exact Mass: 766.07
• IUPAC Name: 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4cc(Br)ccc4O)C3C2=O)cc1O
• InChI: InChI=1S/C39H28BrClN2O8/c40-20-9-14-30(44)28(15-20)33-24-12-13-26-32(36(48)42(34(26)46)23-10-11-25(37(49)50)31(45)17-23)27(24)18-29-35(47)43(22-8-4-7-21(41)16-22)38(51)39(29,33)19-5-2-1-3-6-19/h1-12,14-17,26-27,29,32-33,44-45H,13,18H2,(H,49,50)
• InChIKey: SWYFVJXYRAVWDJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 152.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 4129150) is 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4cc(Br)ccc4O)C3C2=O)cc1O.

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

The InChIKey is SWYFVJXYRAVWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BrClN2O8/c40-20-9-14-30(44)28(15-20)33-24-12-13-26-32(36(48)42(34(26)46)23-10-11-25(37(49)50)31(45)17-23)27(24)18-29-35(47)43(22-8-4-7-21(41)16-22)38(51)39(29,33)19-5-2-1-3-6-19/h1-12,14-17,26-27,29,32-33,44-45H,13,18H2,(H,49,50).

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

4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 768.02 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4129150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).