8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C41H34Cl2N4O8 — CID 3682379

About 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 3682379) has the molecular formula C41H34Cl2N4O8 and a molecular weight of 781.65 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 3682379
• Molecular Formula: C41H34Cl2N4O8
• Molecular Weight: 781.65 g/mol
• Exact Mass: 780.18
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(N)=O)C(=O)C42)C3c2ccc(OCc3ccccc3)cc2O)cc1
• InChI: InChI=1S/C41H34Cl2N4O8/c1-54-24-10-7-22(8-11-24)41-30(37(50)47(39(41)52)45-32-16-9-23(42)17-31(32)43)19-29-26(14-15-28-34(29)38(51)46(36(28)49)40(44)53)35(41)27-13-12-25(18-33(27)48)55-20-21-5-3-2-4-6-21/h2-14,16-18,28-30,34-35,45,48H,15,19-20H2,1H3,(H2,44,53)
• InChIKey: YKUQTBPUDZULQC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 168.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 3682379) is 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

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

The canonical SMILES for 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(N)=O)C(=O)C42)C3c2ccc(OCc3ccccc3)cc2O)cc1.

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

The InChIKey is YKUQTBPUDZULQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2N4O8/c1-54-24-10-7-22(8-11-24)41-30(37(50)47(39(41)52)45-32-16-9-23(42)17-31(32)43)19-29-26(14-15-28-34(29)38(51)46(36(28)49)40(44)53)35(41)27-13-12-25(18-33(27)48)55-20-21-5-3-2-4-6-21/h2-14,16-18,28-30,34-35,45,48H,15,19-20H2,1H3,(H2,44,53).

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

8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 781.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 3682379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).