3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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

C33H19Cl2F5N2O7 — CID 3466824

About 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 3466824) has the molecular formula C33H19Cl2F5N2O7 and a molecular weight of 721.42 g/mol. Its IUPAC name is 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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: 3466824
• Molecular Formula: C33H19Cl2F5N2O7
• Molecular Weight: 721.42 g/mol
• Exact Mass: 720.05
• IUPAC Name: 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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: O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cccc(O)c4)C3C2=O)c1
• InChI: InChI=1S/C33H19Cl2F5N2O7/c34-32-11-18-16(7-8-17-19(18)28(45)41(27(17)44)14-5-1-4-13(9-14)29(46)47)20(12-3-2-6-15(43)10-12)33(32,35)31(49)42(30(32)48)26-24(39)22(37)21(36)23(38)25(26)40/h1-7,9-10,17-20,43H,8,11H2,(H,46,47)
• InChIKey: XXQKUMIOVYCODQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 3466824) is 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cccc(O)c4)C3C2=O)c1.

What is the InChIKey of 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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 XXQKUMIOVYCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19Cl2F5N2O7/c34-32-11-18-16(7-8-17-19(18)28(45)41(27(17)44)14-5-1-4-13(9-14)29(46)47)20(12-3-2-6-15(43)10-12)33(32,35)31(49)42(30(32)48)26-24(39)22(37)21(36)23(38)25(26)40/h1-7,9-10,17-20,43H,8,11H2,(H,46,47).

What are the key properties of 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 721.42 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a,9a-dichloro-6-(3-hydroxyphenyl)-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 3466824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).