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

C28H21BrCl2N2O8 — CID 5054666

About 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 5054666) has the molecular formula C28H21BrCl2N2O8 and a molecular weight of 664.29 g/mol. Its IUPAC name is 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 5054666
• Molecular Formula: C28H21BrCl2N2O8
• Molecular Weight: 664.29 g/mol
• Exact Mass: 661.99
• IUPAC Name: 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C(c3cc(Br)ccc3O)C2(Cl)C1=O
• InChI: InChI=1S/C28H21BrCl2N2O8/c1-32-25(40)27(30)10-17-13(21(28(27,31)26(32)41)16-8-11(29)2-7-18(16)34)5-6-15-20(17)23(37)33(22(15)36)12-3-4-14(24(38)39)19(35)9-12/h2-5,7-9,15,17,20-21,34-35H,6,10H2,1H3,(H,38,39)
• InChIKey: OSBHXVBUDQCHMK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 152.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.29
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 5054666) is 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C(c3cc(Br)ccc3O)C2(Cl)C1=O.

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

The InChIKey is OSBHXVBUDQCHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrCl2N2O8/c1-32-25(40)27(30)10-17-13(21(28(27,31)26(32)41)16-8-11(29)2-7-18(16)34)5-6-15-20(17)23(37)33(22(15)36)12-3-4-14(24(38)39)19(35)9-12/h2-5,7-9,15,17,20-21,34-35H,6,10H2,1H3,(H,38,39).

What are the key properties of 4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 664.29 g/mol, XLogP of 3.75, 3 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-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5054666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).