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

C42H35Cl2N3O6 — CID 6654573

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654573) has the molecular formula C42H35Cl2N3O6 and a molecular weight of 748.66 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654573
• Molecular Formula: C42H35Cl2N3O6
• Molecular Weight: 748.66 g/mol
• Exact Mass: 747.19
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)[C@@]3(c3ccc(OC)cc3)[C@H]4c3cccc(C)c3O)C2=O)cc1
• InChI: InChI=1S/C42H35Cl2N3O6/c1-4-23-8-13-26(14-9-23)46-38(49)29-18-17-28-31(35(29)40(46)51)21-32-39(50)47(45-34-19-12-25(43)20-33(34)44)41(52)42(32,24-10-15-27(53-3)16-11-24)36(28)30-7-5-6-22(2)37(30)48/h4-17,19-20,29,31-32,35-36,45,48H,1,18,21H2,2-3H3/t29-,31+,32-,35-,36+,42+/m0/s1
• InChIKey: NEVJENRRQCBYLW-JWWXPZDDSA-N
• XLogP: 7.85
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.66
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654573) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)[C@@]3(c3ccc(OC)cc3)[C@H]4c3cccc(C)c3O)C2=O)cc1.

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

The InChIKey is NEVJENRRQCBYLW-JWWXPZDDSA-N. The full InChI is InChI=1S/C42H35Cl2N3O6/c1-4-23-8-13-26(14-9-23)46-38(49)29-18-17-28-31(35(29)40(46)51)21-32-39(50)47(45-34-19-12-25(43)20-33(34)44)41(52)42(32,24-10-15-27(53-3)16-11-24)36(28)30-7-5-6-22(2)37(30)48/h4-17,19-20,29,31-32,35-36,45,48H,1,18,21H2,2-3H3/t29-,31+,32-,35-,36+,42+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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 748.66 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6-(2-hydroxy-3-methylphenyl)-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 6654573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).