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]propanoic acid

C37H32Cl2IN3O9 — CID 3388952

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]propanoic 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]propanoic acid (PubChem CID 3388952) has the molecular formula C37H32Cl2IN3O9 and a molecular weight of 860.48 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]propanoic 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]propanoic acid
• PubChem CID: 3388952
• Molecular Formula: C37H32Cl2IN3O9
• Molecular Weight: 860.48 g/mol
• Exact Mass: 859.06
• 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]propanoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCC(=O)O)C(=O)C42)C3c2cc(I)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C37H32Cl2IN3O9/c1-51-20-6-3-18(4-7-20)37-24(34(48)43(36(37)50)41-27-10-5-19(38)15-25(27)39)16-23-21(31(37)17-13-26(40)32(46)28(14-17)52-2)8-9-22-30(23)35(49)42(33(22)47)12-11-29(44)45/h3-8,10,13-15,22-24,30-31,41,46H,9,11-12,16H2,1-2H3,(H,44,45)
• InChIKey: QSIATHSCCJEUMZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.48
LogP ≤ 5	5.78
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]propanoic 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]propanoic acid (CID 3388952) 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]propanoic 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]propanoic 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]propanoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCC(=O)O)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]propanoic acid?

The InChIKey is QSIATHSCCJEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2IN3O9/c1-51-20-6-3-18(4-7-20)37-24(34(48)43(36(37)50)41-27-10-5-19(38)15-25(27)39)16-23-21(31(37)17-13-26(40)32(46)28(14-17)52-2)8-9-22-30(23)35(49)42(33(22)47)12-11-29(44)45/h3-8,10,13-15,22-24,30-31,41,46H,9,11-12,16H2,1-2H3,(H,44,45).

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]propanoic 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]propanoic acid has a molecular weight of 860.48 g/mol, XLogP of 5.78, 9 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]propanoic acid is sourced from PubChem (CID 3388952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).