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

C41H35ClFN3O6 — CID 4602287

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

2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4602287) has the molecular formula C41H35ClFN3O6 and a molecular weight of 720.20 g/mol. Its IUPAC name is 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4602287
• Molecular Formula: C41H35ClFN3O6
• Molecular Weight: 720.20 g/mol
• Exact Mass: 719.22
• IUPAC Name: 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C41H35ClFN3O6/c1-2-52-34-20-24(8-19-33(34)47)36-29-17-18-30-35(39(50)45(37(30)48)22-23-6-4-3-5-7-23)31(29)21-32-38(49)46(44-28-15-13-27(43)14-16-28)40(51)41(32,36)25-9-11-26(42)12-10-25/h3-17,19-20,30-32,35-36,44,47H,2,18,21-22H2,1H3
• InChIKey: VGKNOQWSCOKADN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.20
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
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 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4602287) is 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)ccc1O.

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

The InChIKey is VGKNOQWSCOKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClFN3O6/c1-2-52-34-20-24(8-19-33(34)47)36-29-17-18-30-35(39(50)45(37(30)48)22-23-6-4-3-5-7-23)31(29)21-32-38(49)46(44-28-15-13-27(43)14-16-28)40(51)41(32,36)25-9-11-26(42)12-10-25/h3-17,19-20,30-32,35-36,44,47H,2,18,21-22H2,1H3.

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

2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 720.20 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4602287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).