2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H31ClN2O6 — CID 4087843

About 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4087843) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4087843
• Molecular Formula: C35H31ClN2O6
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C31)C2c1ccccc1OCCO
• InChI: InChI=1S/C35H31ClN2O6/c1-35-27(32(41)38(34(35)43)21-7-3-2-4-8-21)19-26-23(30(35)24-9-5-6-10-28(24)44-18-17-39)15-16-25-29(26)33(42)37(31(25)40)22-13-11-20(36)12-14-22/h2-15,25-27,29-30,39H,16-19H2,1H3
• InChIKey: NOIMGPSGQBYVMQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4087843) is 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C31)C2c1ccccc1OCCO.

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

The InChIKey is NOIMGPSGQBYVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-35-27(32(41)38(34(35)43)21-7-3-2-4-8-21)19-26-23(30(35)24-9-5-6-10-28(24)44-18-17-39)15-16-25-29(26)33(42)37(31(25)40)22-13-11-20(36)12-14-22/h2-15,25-27,29-30,39H,16-19H2,1H3.

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

2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 611.09 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4087843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).