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

C29H25Cl2N3O8 — CID 3392994

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

6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3392994) has the molecular formula C29H25Cl2N3O8 and a molecular weight of 614.44 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3392994
• Molecular Formula: C29H25Cl2N3O8
• Molecular Weight: 614.44 g/mol
• Exact Mass: 613.10
• IUPAC Name: 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O
• InChI: InChI=1S/C29H25Cl2N3O8/c1-3-42-20-6-4-5-18(23(20)35)22-16-11-12-17-21(19(16)13-28(30)26(38)32(2)27(39)29(22,28)31)25(37)33(24(17)36)14-7-9-15(10-8-14)34(40)41/h4-11,17,19,21-22,35H,3,12-13H2,1-2H3
• InChIKey: XVFSRLUZBBVCOJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3392994) is 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-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-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c1O.

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

The InChIKey is XVFSRLUZBBVCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O8/c1-3-42-20-6-4-5-18(23(20)35)22-16-11-12-17-21(19(16)13-28(30)26(38)32(2)27(39)29(22,28)31)25(37)33(24(17)36)14-7-9-15(10-8-14)34(40)41/h4-11,17,19,21-22,35H,3,12-13H2,1-2H3.

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

6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 614.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3392994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).