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

C36H29Cl2N3O7 — CID 4168257

About 8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4168257) has the molecular formula C36H29Cl2N3O7 and a molecular weight of 686.55 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4168257
• Molecular Formula: C36H29Cl2N3O7
• Molecular Weight: 686.55 g/mol
• Exact Mass: 685.14
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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)C3C2=COc3ccc(O)cc3C2)cc1
• InChI: InChI=1S/C36H29Cl2N3O7/c1-47-22-6-2-19(3-7-22)36-26(34(45)41(35(36)46)40-28-10-4-20(37)14-27(28)38)15-25-23(8-9-24-30(25)33(44)39-32(24)43)31(36)18-12-17-13-21(42)5-11-29(17)48-16-18/h2-8,10-11,13-14,16,24-26,30-31,40,42H,9,12,15H2,1H3,(H,39,43,44)
• InChIKey: ZSJUYQNVTMCFTM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.55
LogP ≤ 5	5.33
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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4168257) is 8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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)C3C2=COc3ccc(O)cc3C2)cc1.

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

The InChIKey is ZSJUYQNVTMCFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2N3O7/c1-47-22-6-2-19(3-7-22)36-26(34(45)41(35(36)46)40-28-10-4-20(37)14-27(28)38)15-25-23(8-9-24-30(25)33(44)39-32(24)43)31(36)18-12-17-13-21(42)5-11-29(17)48-16-18/h2-8,10-11,13-14,16,24-26,30-31,40,42H,9,12,15H2,1H3,(H,39,43,44).

What are the key properties of 8-(2,4-dichloroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-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-(6-hydroxy-4H-chromen-3-yl)-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 686.55 g/mol, XLogP of 5.33, 5 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-(6-hydroxy-4H-chromen-3-yl)-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 4168257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).