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

C37H33Cl2N3O8 — CID 5015755

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

methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5015755) has the molecular formula C37H33Cl2N3O8 and a molecular weight of 718.59 g/mol. Its IUPAC name is methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 5015755
• Molecular Formula: C37H33Cl2N3O8
• Molecular Weight: 718.59 g/mol
• Exact Mass: 717.16
• IUPAC Name: methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3cc(C)c(O)c(C)c3)C2C1=O
• InChI: InChI=1S/C37H33Cl2N3O8/c1-17-13-19(14-18(2)31(17)43)30-23-10-11-24-29(34(46)41(32(24)44)36(48)50-4)25(23)16-26-33(45)42(40-28-12-7-21(38)15-27(28)39)35(47)37(26,30)20-5-8-22(49-3)9-6-20/h5-10,12-15,24-26,29-30,40,43H,11,16H2,1-4H3
• InChIKey: PUNRMDUWSGUZOC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 5015755) is methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

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

The canonical SMILES for methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3cc(C)c(O)c(C)c3)C2C1=O.

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

The InChIKey is PUNRMDUWSGUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O8/c1-17-13-19(14-18(2)31(17)43)30-23-10-11-24-29(34(46)41(32(24)44)36(48)50-4)25(23)16-26-33(45)42(40-28-12-7-21(38)15-27(28)39)35(47)37(26,30)20-5-8-22(49-3)9-6-20/h5-10,12-15,24-26,29-30,40,43H,11,16H2,1-4H3.

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

methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 718.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).