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

C34H29Cl2N3O7 — CID 3594836

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

8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3594836) has the molecular formula C34H29Cl2N3O7 and a molecular weight of 662.53 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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: 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3594836
• Molecular Formula: C34H29Cl2N3O7
• Molecular Weight: 662.53 g/mol
• Exact Mass: 661.14
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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)NC(=O)C42)C3c2ccc(O)cc2OC)cc1
• InChI: InChI=1S/C34H29Cl2N3O7/c1-45-19-7-3-16(4-8-19)34-24(32(43)39(33(34)44)38-26-12-5-17(35)13-25(26)36)15-23-20(10-11-22-28(23)31(42)37-30(22)41)29(34)21-9-6-18(40)14-27(21)46-2/h3-10,12-14,22-24,28-29,38,40H,11,15H2,1-2H3,(H,37,41,42)
• InChIKey: ZZRWKUDVIMPJFM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3594836) is 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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)NC(=O)C42)C3c2ccc(O)cc2OC)cc1.

What is the InChIKey of 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 ZZRWKUDVIMPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O7/c1-45-19-7-3-16(4-8-19)34-24(32(43)39(33(34)44)38-26-12-5-17(35)13-25(26)36)15-23-20(10-11-22-28(23)31(42)37-30(22)41)29(34)21-9-6-18(40)14-27(21)46-2/h3-10,12-14,22-24,28-29,38,40H,11,15H2,1-2H3,(H,37,41,42).

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

8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 662.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(4-hydroxy-2-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 3594836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).