4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C33H18BrCl2F5N2O8 — CID 3445570

About 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 3445570) has the molecular formula C33H18BrCl2F5N2O8 and a molecular weight of 816.31 g/mol. Its IUPAC name is 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 3445570
• Molecular Formula: C33H18BrCl2F5N2O8
• Molecular Weight: 816.31 g/mol
• Exact Mass: 813.95
• IUPAC Name: 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cc(Br)ccc4O)C3C2=O)cc1O
• InChI: InChI=1S/C33H18BrCl2F5N2O8/c34-10-1-6-17(44)15(7-10)20-12-4-5-14-19(28(47)42(27(14)46)11-2-3-13(29(48)49)18(45)8-11)16(12)9-32(35)30(50)43(31(51)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h1-4,6-8,14,16,19-20,44-45H,5,9H2,(H,48,49)
• InChIKey: PQVBZIWQOBOPMV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 152.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.31
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 3445570) is 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cc(Br)ccc4O)C3C2=O)cc1O.

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

The InChIKey is PQVBZIWQOBOPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18BrCl2F5N2O8/c34-10-1-6-17(44)15(7-10)20-12-4-5-14-19(28(47)42(27(14)46)11-2-3-13(29(48)49)18(45)8-11)16(12)9-32(35)30(50)43(31(51)33(20,32)36)26-24(40)22(38)21(37)23(39)25(26)41/h1-4,6-8,14,16,19-20,44-45H,5,9H2,(H,48,49).

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

4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 816.31 g/mol, XLogP of 6.02, 4 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)-6a,9a-dichloro-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3445570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).