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

C39H33ClN2O6S — CID 4548937

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

8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4548937) has the molecular formula C39H33ClN2O6S and a molecular weight of 693.22 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4548937
• Molecular Formula: C39H33ClN2O6S
• Molecular Weight: 693.22 g/mol
• Exact Mass: 692.17
• IUPAC Name: 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(OCCO)cc3)C2C(=O)N1Cc1cccs1
• InChI: InChI=1S/C39H33ClN2O6S/c40-25-8-4-9-26(20-25)42-36(45)32-21-31-29(15-16-30-33(31)37(46)41(35(30)44)22-28-10-5-19-49-28)34(23-11-13-27(14-12-23)48-18-17-43)39(32,38(42)47)24-6-2-1-3-7-24/h1-15,19-20,30-34,43H,16-18,21-22H2
• InChIKey: ZTJTWLJHDUZMPZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.22
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4548937) is 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(OCCO)cc3)C2C(=O)N1Cc1cccs1.

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

The InChIKey is ZTJTWLJHDUZMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN2O6S/c40-25-8-4-9-26(20-25)42-36(45)32-21-31-29(15-16-30-33(31)37(46)41(35(30)44)22-28-10-5-19-49-28)34(23-11-13-27(14-12-23)48-18-17-43)39(32,38(42)47)24-6-2-1-3-7-24/h1-15,19-20,30-34,43H,16-18,21-22H2.

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

8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 693.22 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4548937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).