8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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

C42H35Cl2N3O7 — CID 4195014

About 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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 4195014) has the molecular formula C42H35Cl2N3O7 and a molecular weight of 764.66 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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: 4195014
• Molecular Formula: C42H35Cl2N3O7
• Molecular Weight: 764.66 g/mol
• Exact Mass: 763.19
• IUPAC Name: 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4c4ccc(O)cc4OC)C3C2=O)cc1
• InChI: InChI=1S/C42H35Cl2N3O7/c1-4-22-5-10-25(11-6-22)46-38(49)30-17-16-28-31(36(30)40(46)51)21-32-39(50)47(45-34-18-9-24(43)19-33(34)44)41(52)42(32,23-7-13-27(53-2)14-8-23)37(28)29-15-12-26(48)20-35(29)54-3/h4-16,18-20,30-32,36-37,45,48H,1,17,21H2,2-3H3
• InChIKey: IQRYQEQKNAHGRR-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.66
LogP ≤ 5	7.55
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 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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 4195014) is 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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 C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(Cl)cc6Cl)C(=O)C5(c5ccc(OC)cc5)C4c4ccc(O)cc4OC)C3C2=O)cc1.

What is the InChIKey of 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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 IQRYQEQKNAHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2N3O7/c1-4-22-5-10-25(11-6-22)46-38(49)30-17-16-28-31(36(30)40(46)51)21-32-39(50)47(45-34-18-9-24(43)19-33(34)44)41(52)42(32,23-7-13-27(53-2)14-8-23)37(28)29-15-12-26(48)20-35(29)54-3/h4-16,18-20,30-32,36-37,45,48H,1,17,21H2,2-3H3.

What are the key properties of 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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)-2-(4-ethenylphenyl)-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 764.66 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-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 4195014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).