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

C42H41Cl2N3O9 — CID 6655396

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

6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6655396) has the molecular formula C42H41Cl2N3O9 and a molecular weight of 802.71 g/mol. Its IUPAC name is 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6655396
• Molecular Formula: C42H41Cl2N3O9
• Molecular Weight: 802.71 g/mol
• Exact Mass: 801.22
• IUPAC Name: 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]42)[C@@H]3C=Cc2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C42H41Cl2N3O9/c1-55-26-12-9-24(10-13-26)42-30(16-7-23-8-18-34(48)35(20-23)56-2)27-14-15-28-37(40(53)46(38(28)51)19-5-3-4-6-36(49)50)29(27)22-31(42)39(52)47(41(42)54)45-33-17-11-25(43)21-32(33)44/h7-14,16-18,20-21,28-31,37,45,48H,3-6,15,19,22H2,1-2H3,(H,49,50)/t28-,29+,30-,31-,37-,42-/m0/s1
• InChIKey: JCJMNBLPYIINFE-FXFMKEQHSA-N
• XLogP: 6.89
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6655396) is 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]42)[C@@H]3C=Cc2ccc(O)c(OC)c2)cc1.

What is the InChIKey of 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The InChIKey is JCJMNBLPYIINFE-FXFMKEQHSA-N. The full InChI is InChI=1S/C42H41Cl2N3O9/c1-55-26-12-9-24(10-13-26)42-30(16-7-23-8-18-34(48)35(20-23)56-2)27-14-15-28-37(40(53)46(38(28)51)19-5-3-4-6-36(49)50)29(27)22-31(42)39(52)47(41(42)54)45-33-17-11-25(43)21-32(33)44/h7-14,16-18,20-21,28-31,37,45,48H,3-6,15,19,22H2,1-2H3,(H,49,50)/t28-,29+,30-,31-,37-,42-/m0/s1.

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

6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 802.71 g/mol, XLogP of 6.89, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6655396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).