3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C35H28ClFN2O8 — CID 4293583

About 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4293583) has the molecular formula C35H28ClFN2O8 and a molecular weight of 659.07 g/mol. Its IUPAC name is 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4293583
• Molecular Formula: C35H28ClFN2O8
• Molecular Weight: 659.07 g/mol
• Exact Mass: 658.15
• IUPAC Name: 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
• InChI: InChI=1S/C35H28ClFN2O8/c1-35-24(31(42)39(34(35)46)18-6-11-26(37)25(36)13-18)15-23-20(29(35)21-8-7-19(40)14-27(21)47-2)9-10-22-28(23)32(43)38(30(22)41)17-5-3-4-16(12-17)33(44)45/h3-9,11-14,22-24,28-29,40H,10,15H2,1-2H3,(H,44,45)
• InChIKey: WIAYEOJOGKNAFX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.07
LogP ≤ 5	5.33
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 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4293583) is 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C.

What is the InChIKey of 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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 WIAYEOJOGKNAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClFN2O8/c1-35-24(31(42)39(34(35)46)18-6-11-26(37)25(36)13-18)15-23-20(29(35)21-8-7-19(40)14-27(21)47-2)9-10-22-28(23)32(43)38(30(22)41)17-5-3-4-16(12-17)33(44)45/h3-9,11-14,22-24,28-29,40H,10,15H2,1-2H3,(H,44,45).

What are the key properties of 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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 659.07 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-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 4293583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).