4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C41H33Cl2N3O10 — CID 6654299

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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 6654299) has the molecular formula C41H33Cl2N3O10 and a molecular weight of 798.63 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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: 6654299
• Molecular Formula: C41H33Cl2N3O10
• Molecular Weight: 798.63 g/mol
• Exact Mass: 797.15
• IUPAC Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]42)[C@@H]3c2cccc(OC)c2O)cc1
• InChI: InChI=1S/C41H33Cl2N3O10/c1-55-22-10-6-19(7-11-22)41-28(37(50)46(40(41)54)44-30-15-8-20(42)16-29(30)43)18-27-23(34(41)26-4-3-5-32(56-2)35(26)48)13-14-25-33(27)38(51)45(36(25)49)21-9-12-24(39(52)53)31(47)17-21/h3-13,15-17,25,27-28,33-34,44,47-48H,14,18H2,1-2H3,(H,52,53)/t25-,27+,28-,33-,34+,41+/m0/s1
• InChIKey: GDQOWMDYVAKAKP-SOYHMVGBSA-N
• XLogP: 6.31
• TPSA: 183.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6654299) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]42)[C@@H]3c2cccc(OC)c2O)cc1.

What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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 GDQOWMDYVAKAKP-SOYHMVGBSA-N. The full InChI is InChI=1S/C41H33Cl2N3O10/c1-55-22-10-6-19(7-11-22)41-28(37(50)46(40(41)54)44-30-15-8-20(42)16-29(30)43)18-27-23(34(41)26-4-3-5-32(56-2)35(26)48)13-14-25-33(27)38(51)45(36(25)49)21-9-12-24(39(52)53)31(47)17-21/h3-13,15-17,25,27-28,33-34,44,47-48H,14,18H2,1-2H3,(H,52,53)/t25-,27+,28-,33-,34+,41+/m0/s1.

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

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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 798.63 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-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 6654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).