6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H26Cl2N2O5 — CID 4280825

About 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4280825) has the molecular formula C33H26Cl2N2O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4280825
• Molecular Formula: C33H26Cl2N2O5
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.12
• IUPAC Name: 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C4c4ccc(O)c5ccccc45)C3C2=O)cc1
• InChI: InChI=1S/C33H26Cl2N2O5/c1-3-17-8-10-18(11-9-17)37-28(39)23-13-12-22-24(26(23)29(37)40)16-32(34)30(41)36(2)31(42)33(32,35)27(22)21-14-15-25(38)20-7-5-4-6-19(20)21/h3-12,14-15,23-24,26-27,38H,1,13,16H2,2H3
• InChIKey: AFOSHHGIBQZEQK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4280825) is 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C4c4ccc(O)c5ccccc45)C3C2=O)cc1.

What is the InChIKey of 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AFOSHHGIBQZEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O5/c1-3-17-8-10-18(11-9-17)37-28(39)23-13-12-22-24(26(23)29(37)40)16-32(34)30(41)36(2)31(42)33(32,35)27(22)21-14-15-25(38)20-7-5-4-6-19(20)21/h3-12,14-15,23-24,26-27,38H,1,13,16H2,2H3.

What are the key properties of 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 601.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4280825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).