4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C42H35Cl2N3O11 — CID 5085722

About 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 5085722) has the molecular formula C42H35Cl2N3O11 and a molecular weight of 828.66 g/mol. Its IUPAC name is 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 5085722
• Molecular Formula: C42H35Cl2N3O11
• Molecular Weight: 828.66 g/mol
• Exact Mass: 827.16
• IUPAC Name: 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C42)C3c2cc(OC)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C42H35Cl2N3O11/c1-56-23-8-4-20(5-9-23)42-28(38(51)47(41(42)55)45-30-13-6-21(43)16-29(30)44)18-27-24(35(42)19-14-32(57-2)36(49)33(15-19)58-3)11-12-26-34(27)39(52)46(37(26)50)22-7-10-25(40(53)54)31(48)17-22/h4-11,13-17,26-28,34-35,45,48-49H,12,18H2,1-3H3,(H,53,54)
• InChIKey: ATNCXEHHICOYOY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 192.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 5085722) is 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-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-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C42)C3c2cc(OC)c(O)c(OC)c2)cc1.

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

The InChIKey is ATNCXEHHICOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2N3O11/c1-56-23-8-4-20(5-9-23)42-28(38(51)47(41(42)55)45-30-13-6-21(43)16-29(30)44)18-27-24(35(42)19-14-32(57-2)36(49)33(15-19)58-3)11-12-26-34(27)39(52)46(37(26)50)22-7-10-25(40(53)54)31(48)17-22/h4-11,13-17,26-28,34-35,45,48-49H,12,18H2,1-3H3,(H,53,54).

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

4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 828.66 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5085722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).