2-ethyl-6-[4-(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

C31H32N2O6 — CID 4048356

About 2-ethyl-6-[4-(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-ethyl-6-[4-(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 4048356) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-ethyl-6-[4-(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-ethyl-6-[4-(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: 4048356
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-ethyl-6-[4-(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: CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3ccc(OCCO)cc3)C2C1=O
• InChI: InChI=1S/C31H32N2O6/c1-3-32-27(35)22-14-13-21-23(25(22)29(32)37)17-24-28(36)33(19-7-5-4-6-8-19)30(38)31(24,2)26(21)18-9-11-20(12-10-18)39-16-15-34/h4-13,22-26,34H,3,14-17H2,1-2H3
• InChIKey: MTPBIZFEPLTEMU-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.31
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-ethyl-6-[4-(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-ethyl-6-[4-(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 4048356) is 2-ethyl-6-[4-(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-ethyl-6-[4-(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-ethyl-6-[4-(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 CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3ccc(OCCO)cc3)C2C1=O.

What is the InChIKey of 2-ethyl-6-[4-(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 MTPBIZFEPLTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-3-32-27(35)22-14-13-21-23(25(22)29(32)37)17-24-28(36)33(19-7-5-4-6-8-19)30(38)31(24,2)26(21)18-9-11-20(12-10-18)39-16-15-34/h4-13,22-26,34H,3,14-17H2,1-2H3.

What are the key properties of 2-ethyl-6-[4-(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-ethyl-6-[4-(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 528.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[4-(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 4048356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).