6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C39H36Cl2FN3O8 — CID 5206999

About 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 5206999) has the molecular formula C39H36Cl2FN3O8 and a molecular weight of 764.63 g/mol. Its IUPAC name is 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 5206999
• Molecular Formula: C39H36Cl2FN3O8
• Molecular Weight: 764.63 g/mol
• Exact Mass: 763.19
• IUPAC Name: 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C42)C3c2ccc(O)c(F)c2)cc1
• InChI: InChI=1S/C39H36Cl2FN3O8/c1-53-23-10-7-21(8-11-23)39-27(36(50)45(38(39)52)43-30-14-9-22(40)18-28(30)41)19-26-24(34(39)20-6-15-31(46)29(42)17-20)12-13-25-33(26)37(51)44(35(25)49)16-4-2-3-5-32(47)48/h6-12,14-15,17-18,25-27,33-34,43,46H,2-5,13,16,19H2,1H3,(H,47,48)
• InChIKey: BASMOXRAGJMMCD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.63
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 5206999) is 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

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

The canonical SMILES for 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C42)C3c2ccc(O)c(F)c2)cc1.

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

The InChIKey is BASMOXRAGJMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2FN3O8/c1-53-23-10-7-21(8-11-23)39-27(36(50)45(38(39)52)43-30-14-9-22(40)18-28(30)41)19-26-24(34(39)20-6-15-31(46)29(42)17-20)12-13-25-33(26)37(51)44(35(25)49)16-4-2-3-5-32(47)48/h6-12,14-15,17-18,25-27,33-34,43,46H,2-5,13,16,19H2,1H3,(H,47,48).

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

6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 764.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(2,4-dichloroanilino)-6-(3-fluoro-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 5206999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).