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

C41H32Cl2IN3O9 — CID 3404185

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

3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 3404185) has the molecular formula C41H32Cl2IN3O9 and a molecular weight of 908.53 g/mol. Its IUPAC name is 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 3404185
• Molecular Formula: C41H32Cl2IN3O9
• Molecular Weight: 908.53 g/mol
• Exact Mass: 907.06
• IUPAC Name: 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C42)C3c2cc(I)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C41H32Cl2IN3O9/c1-55-24-9-6-21(7-10-24)41-28(37(50)47(40(41)54)45-31-13-8-22(42)17-29(31)43)18-27-25(34(41)20-15-30(44)35(48)32(16-20)56-2)11-12-26-33(27)38(51)46(36(26)49)23-5-3-4-19(14-23)39(52)53/h3-11,13-17,26-28,33-34,45,48H,12,18H2,1-2H3,(H,52,53)
• InChIKey: GIZFYCXHUWWGIC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.53
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 3404185) is 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C42)C3c2cc(I)c(O)c(OC)c2)cc1.

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

The InChIKey is GIZFYCXHUWWGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Cl2IN3O9/c1-55-24-9-6-21(7-10-24)41-28(37(50)47(40(41)54)45-31-13-8-22(42)17-29(31)43)18-27-25(34(41)20-15-30(44)35(48)32(16-20)56-2)11-12-26-33(27)38(51)46(36(26)49)23-5-3-4-19(14-23)39(52)53/h3-11,13-17,26-28,33-34,45,48H,12,18H2,1-2H3,(H,52,53).

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

3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 908.53 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,4-dichloroanilino)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3404185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).