3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

C34H21Cl2F5N2O8 — CID 3347834

About 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 3347834) has the molecular formula C34H21Cl2F5N2O8 and a molecular weight of 751.44 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 3347834
• Molecular Formula: C34H21Cl2F5N2O8
• Molecular Weight: 751.44 g/mol
• Exact Mass: 750.06
• IUPAC Name: 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c(O)c1
• InChI: InChI=1S/C34H21Cl2F5N2O8/c1-51-14-5-6-16(19(44)10-14)21-15-7-8-17-20(29(46)42(28(17)45)13-4-2-3-12(9-13)30(47)48)18(15)11-33(35)31(49)43(32(50)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h2-7,9-10,17-18,20-21,44H,8,11H2,1H3,(H,47,48)
• InChIKey: AOJBTBCYPYXKDI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.44
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 3347834) is 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid.

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

The canonical SMILES for 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1ccc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c(O)c1.

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

The InChIKey is AOJBTBCYPYXKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Cl2F5N2O8/c1-51-14-5-6-16(19(44)10-14)21-15-7-8-17-20(29(46)42(28(17)45)13-4-2-3-12(9-13)30(47)48)18(15)11-33(35)31(49)43(32(50)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h2-7,9-10,17-18,20-21,44H,8,11H2,1H3,(H,47,48).

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

3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 751.44 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3347834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).