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

C41H35Cl2N3O7 — CID 5046869

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

2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5046869) has the molecular formula C41H35Cl2N3O7 and a molecular weight of 752.65 g/mol. Its IUPAC name is 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5046869
• Molecular Formula: C41H35Cl2N3O7
• Molecular Weight: 752.65 g/mol
• Exact Mass: 751.19
• IUPAC Name: 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(Cc5ccccc5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1
• InChI: InChI=1S/C41H35Cl2N3O7/c1-52-26-12-9-24(10-13-26)41-30(38(49)46(40(41)51)44-32-16-11-25(42)19-31(32)43)20-29-27(36(41)23-8-17-34(53-2)33(47)18-23)14-15-28-35(29)39(50)45(37(28)48)21-22-6-4-3-5-7-22/h3-14,16-19,28-30,35-36,44,47H,15,20-21H2,1-2H3
• InChIKey: CYPYGYUWAYTUSF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5046869) is 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(Cc5ccccc5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1.

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

The InChIKey is CYPYGYUWAYTUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Cl2N3O7/c1-52-26-12-9-24(10-13-26)41-30(38(49)46(40(41)51)44-32-16-11-25(42)19-31(32)43)20-29-27(36(41)23-8-17-34(53-2)33(47)18-23)14-15-28-35(29)39(50)45(37(28)48)21-22-6-4-3-5-7-22/h3-14,16-19,28-30,35-36,44,47H,15,20-21H2,1-2H3.

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

2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 752.65 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5046869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).