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

C42H34Cl2N4O9S — CID 4227485

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

4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 4227485) has the molecular formula C42H34Cl2N4O9S and a molecular weight of 841.73 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 4227485
• Molecular Formula: C42H34Cl2N4O9S
• Molecular Weight: 841.73 g/mol
• Exact Mass: 840.14
• IUPAC Name: 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)cc(Cl)c1O
• InChI: InChI=1S/C42H34Cl2N4O9S/c1-17-24-13-19(43)5-10-31(24)58-36(17)28-16-32(46(3)45-28)48-38(52)26-15-25-21(34(42(26,2)41(48)56)18-11-27(44)35(50)30(12-18)57-4)8-9-23-33(25)39(53)47(37(23)51)20-6-7-22(40(54)55)29(49)14-20/h5-8,10-14,16,23,25-26,33-34,49-50H,9,15H2,1-4H3,(H,54,55)
• InChIKey: LFOYXFQXKRXSLX-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 179.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.73
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 4227485) is 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)cc(Cl)c1O.

What is the InChIKey of 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is LFOYXFQXKRXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2N4O9S/c1-17-24-13-19(43)5-10-31(24)58-36(17)28-16-32(46(3)45-28)48-38(52)26-15-25-21(34(42(26,2)41(48)56)18-11-27(44)35(50)30(12-18)57-4)8-9-23-33(25)39(53)47(37(23)51)20-6-7-22(40(54)55)29(49)14-20/h5-8,10-14,16,23,25-26,33-34,49-50H,9,15H2,1-4H3,(H,54,55).

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

4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 841.73 g/mol, XLogP of 7.47, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4227485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).