3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C41H33ClFN3O8 — CID 3421086

About 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 3421086) has the molecular formula C41H33ClFN3O8 and a molecular weight of 750.18 g/mol. Its IUPAC name is 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 3421086
• Molecular Formula: C41H33ClFN3O8
• Molecular Weight: 750.18 g/mol
• Exact Mass: 749.19
• IUPAC Name: 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C41H33ClFN3O8/c1-2-54-32-8-4-7-29(35(32)47)34-27-17-18-28-33(38(50)45(36(28)48)26-6-3-5-21(19-26)39(51)52)30(27)20-31-37(49)46(44-25-15-13-24(43)14-16-25)40(53)41(31,34)22-9-11-23(42)12-10-22/h3-17,19,28,30-31,33-34,44,47H,2,18,20H2,1H3,(H,51,52)
• InChIKey: DXZKNSHPEFGTMC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.18
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 3421086) is 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is CCOc1cccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O.

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

The InChIKey is DXZKNSHPEFGTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33ClFN3O8/c1-2-54-32-8-4-7-29(35(32)47)34-27-17-18-28-33(38(50)45(36(28)48)26-6-3-5-21(19-26)39(51)52)30(27)20-31-37(49)46(44-25-15-13-24(43)14-16-25)40(53)41(31,34)22-9-11-23(42)12-10-22/h3-17,19,28,30-31,33-34,44,47H,2,18,20H2,1H3,(H,51,52).

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

3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 750.18 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3421086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).