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

C37H35ClN2O6 — CID 5102509

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

8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5102509) has the molecular formula C37H35ClN2O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-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-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5102509
• Molecular Formula: C37H35ClN2O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.22
• IUPAC Name: 8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cccc(OCC)c3O)C2C1=O
• InChI: InChI=1S/C37H35ClN2O6/c1-3-18-39-33(42)25-17-16-24-27(30(25)35(39)44)20-28-34(43)40(23-13-8-12-22(38)19-23)36(45)37(28,21-10-6-5-7-11-21)31(24)26-14-9-15-29(32(26)41)46-4-2/h5-16,19,25,27-28,30-31,41H,3-4,17-18,20H2,1-2H3
• InChIKey: VGWHDHQYEDLKGI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	6.02
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 8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-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-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5102509) is 8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-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-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-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-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cccc(OCC)c3O)C2C1=O.

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

The InChIKey is VGWHDHQYEDLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O6/c1-3-18-39-33(42)25-17-16-24-27(30(25)35(39)44)20-28-34(43)40(23-13-8-12-22(38)19-23)36(45)37(28,21-10-6-5-7-11-21)31(24)26-14-9-15-29(32(26)41)46-4-2/h5-16,19,25,27-28,30-31,41H,3-4,17-18,20H2,1-2H3.

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

8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 639.15 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5102509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).