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

C39H31Cl2N3O8 — CID 3465551

About methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 3465551) has the molecular formula C39H31Cl2N3O8 and a molecular weight of 740.60 g/mol. Its IUPAC name is methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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: 3465551
• Molecular Formula: C39H31Cl2N3O8
• Molecular Weight: 740.60 g/mol
• Exact Mass: 739.15
• IUPAC Name: methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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)C3c3ccc(O)c4ccccc34)C2C1=O
• InChI: InChI=1S/C39H31Cl2N3O8/c1-51-21-10-7-19(8-11-21)39-28(35(47)44(37(39)49)42-30-15-9-20(40)17-29(30)41)18-27-25(12-13-26-32(27)36(48)43(34(26)46)38(50)52-2)33(39)24-14-16-31(45)23-6-4-3-5-22(23)24/h3-12,14-17,26-28,32-33,42,45H,13,18H2,1-2H3
• InChIKey: KVCZZHCZIOMIOV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.60
LogP ≤ 5	6.61
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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 3465551) is methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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)C3c3ccc(O)c4ccccc34)C2C1=O.

What is the InChIKey of methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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 KVCZZHCZIOMIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl2N3O8/c1-51-21-10-7-19(8-11-21)39-28(35(47)44(37(39)49)42-30-15-9-20(40)17-29(30)41)18-27-25(12-13-26-32(27)36(48)43(34(26)46)38(50)52-2)33(39)24-14-16-31(45)23-6-4-3-5-22(23)24/h3-12,14-17,26-28,32-33,42,45H,13,18H2,1-2H3.

What are the key properties of methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 740.60 g/mol, XLogP of 6.61, 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-hydroxynaphthalen-1-yl)-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 3465551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).