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

C40H27Br2Cl2F3N4O8 — CID 4070047

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

3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4070047) has the molecular formula C40H27Br2Cl2F3N4O8 and a molecular weight of 979.38 g/mol. Its IUPAC name is 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4070047
• Molecular Formula: C40H27Br2Cl2F3N4O8
• Molecular Weight: 979.38 g/mol
• Exact Mass: 975.95
• IUPAC Name: 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C40H27Br2Cl2F3N4O8/c1-59-27-14-24(30(41)31(42)32(27)52)29-21-9-10-22-28(36(55)50(34(22)53)20-4-2-3-16(11-20)37(56)57)23(21)13-25-35(54)51(38(58)39(25,29)17-5-7-19(43)8-6-17)49-33-26(44)12-18(15-48-33)40(45,46)47/h2-9,11-12,14-15,22-23,25,28-29,52H,10,13H2,1H3,(H,48,49)(H,56,57)
• InChIKey: ZAKMRXRFOKLZFU-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 166.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.38
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4070047) is 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O.

What is the InChIKey of 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 ZAKMRXRFOKLZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27Br2Cl2F3N4O8/c1-59-27-14-24(30(41)31(42)32(27)52)29-21-9-10-22-28(36(55)50(34(22)53)20-4-2-3-16(11-20)37(56)57)23(21)13-25-35(54)51(38(58)39(25,29)17-5-7-19(43)8-6-17)49-33-26(44)12-18(15-48-33)40(45,46)47/h2-9,11-12,14-15,22-23,25,28-29,52H,10,13H2,1H3,(H,48,49)(H,56,57).

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

3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 979.38 g/mol, XLogP of 8.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-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 4070047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).