6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H34Cl3N3O7 — CID 4050256

About 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4050256) has the molecular formula C37H34Cl3N3O7 and a molecular weight of 739.05 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4050256
• Molecular Formula: C37H34Cl3N3O7
• Molecular Weight: 739.05 g/mol
• Exact Mass: 737.15
• IUPAC Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3cc(Cl)c(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C37H34Cl3N3O7/c1-4-13-42-33(45)23-11-10-22-24(30(23)35(42)47)17-25-34(46)43(41-28-12-7-20(38)16-26(28)39)36(48)37(25,19-5-8-21(49-2)9-6-19)31(22)18-14-27(40)32(44)29(15-18)50-3/h5-10,12,14-16,23-25,30-31,41,44H,4,11,13,17H2,1-3H3
• InChIKey: MRRDCWIHHOAYGO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4050256) is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(Cl)cc5Cl)C(=O)C4(c4ccc(OC)cc4)C3c3cc(Cl)c(O)c(OC)c3)C2C1=O.

What is the InChIKey of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is MRRDCWIHHOAYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl3N3O7/c1-4-13-42-33(45)23-11-10-22-24(30(23)35(42)47)17-25-34(46)43(41-28-12-7-20(38)16-26(28)39)36(48)37(25,19-5-8-21(49-2)9-6-19)31(22)18-14-27(40)32(44)29(15-18)50-3/h5-10,12,14-16,23-25,30-31,41,44H,4,11,13,17H2,1-3H3.

What are the key properties of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 739.05 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4050256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).