4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C39H29ClN2O8 — CID 4688034

About 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 4688034) has the molecular formula C39H29ClN2O8 and a molecular weight of 689.12 g/mol. Its IUPAC name is 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 4688034
• Molecular Formula: C39H29ClN2O8
• Molecular Weight: 689.12 g/mol
• Exact Mass: 688.16
• IUPAC Name: 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccccc4O)C3C2=O)cc1O
• InChI: InChI=1S/C39H29ClN2O8/c40-21-9-6-10-22(17-21)42-35(46)29-19-28-24(33(25-11-4-5-12-30(25)43)39(29,38(42)50)20-7-2-1-3-8-20)15-16-27-32(28)36(47)41(34(27)45)23-13-14-26(37(48)49)31(44)18-23/h1-15,17-18,27-29,32-33,43-44H,16,19H2,(H,48,49)
• InChIKey: HVGTWUAAYLMHQT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 152.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.12
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 4688034) is 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-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-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccccc4O)C3C2=O)cc1O.

What is the InChIKey of 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is HVGTWUAAYLMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29ClN2O8/c40-21-9-6-10-22(17-21)42-35(46)29-19-28-24(33(25-11-4-5-12-30(25)43)39(29,38(42)50)20-7-2-1-3-8-20)15-16-27-32(28)36(47)41(34(27)45)23-13-14-26(37(48)49)31(44)18-23/h1-15,17-18,27-29,32-33,43-44H,16,19H2,(H,48,49).

What are the key properties of 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 689.12 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4688034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).