4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C29H21Cl2F3N2O9 — CID 3534980

About 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 3534980) has the molecular formula C29H21Cl2F3N2O9 and a molecular weight of 669.39 g/mol. Its IUPAC name is 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 3534980
• Molecular Formula: C29H21Cl2F3N2O9
• Molecular Weight: 669.39 g/mol
• Exact Mass: 668.06
• IUPAC Name: 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C(c3cc(OC(F)(F)F)ccc3O)C2(Cl)C1=O
• InChI: InChI=1S/C29H21Cl2F3N2O9/c1-35-25(43)27(30)10-17-13(21(28(27,31)26(35)44)16-9-12(3-7-18(16)37)45-29(32,33)34)5-6-15-20(17)23(40)36(22(15)39)11-2-4-14(24(41)42)19(38)8-11/h2-5,7-9,15,17,20-21,37-38H,6,10H2,1H3,(H,41,42)
• InChIKey: WWSOATHVIJZFGC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 161.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 3534980) is 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C43)C(c3cc(OC(F)(F)F)ccc3O)C2(Cl)C1=O.

What is the InChIKey of 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is WWSOATHVIJZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F3N2O9/c1-35-25(43)27(30)10-17-13(21(28(27,31)26(35)44)16-9-12(3-7-18(16)37)45-29(32,33)34)5-6-15-20(17)23(40)36(22(15)39)11-2-4-14(24(41)42)19(38)8-11/h2-5,7-9,15,17,20-21,37-38H,6,10H2,1H3,(H,41,42).

What are the key properties of 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 669.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3534980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).