6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H26Cl3FN2O6 — CID 5099157

About 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5099157) has the molecular formula C34H26Cl3FN2O6 and a molecular weight of 683.95 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5099157
• Molecular Formula: C34H26Cl3FN2O6
• Molecular Weight: 683.95 g/mol
• Exact Mass: 682.08
• IUPAC Name: 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(OCCO)cc3)C2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H26Cl3FN2O6/c35-19-3-7-21(8-4-19)39-29(42)25-14-13-24-26(27(25)30(39)43)17-33(36)31(44)40(22-9-5-20(38)6-10-22)32(45)34(33,37)28(24)18-1-11-23(12-2-18)46-16-15-41/h1-13,25-28,41H,14-17H2
• InChIKey: SBEOIFZFOMJBRK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.95
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5099157) is 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccc(OCCO)cc3)C2C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is SBEOIFZFOMJBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl3FN2O6/c35-19-3-7-21(8-4-19)39-29(42)25-14-13-24-26(27(25)30(39)43)17-33(36)31(44)40(22-9-5-20(38)6-10-22)32(45)34(33,37)28(24)18-1-11-23(12-2-18)46-16-15-41/h1-13,25-28,41H,14-17H2.

What are the key properties of 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 683.95 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5099157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).