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

C38H37Cl2N3O7 — CID 4650607

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

8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 4650607) has the molecular formula C38H37Cl2N3O7 and a molecular weight of 718.63 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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: 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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: 4650607
• Molecular Formula: C38H37Cl2N3O7
• Molecular Weight: 718.63 g/mol
• Exact Mass: 717.20
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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)C3c3ccc(O)c(OCC)c3)C2C1=O
• InChI: InChI=1S/C38H37Cl2N3O7/c1-4-16-42-34(45)25-13-12-24-26(32(25)36(42)47)19-27-35(46)43(41-29-14-9-22(39)18-28(29)40)37(48)38(27,21-7-10-23(49-3)11-8-21)33(24)20-6-15-30(44)31(17-20)50-5-2/h6-12,14-15,17-18,25-27,32-33,41,44H,4-5,13,16,19H2,1-3H3
• InChIKey: KFWLPBDIRRPHFD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.63
LogP ≤ 5	6.50
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 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4650607) is 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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)C3c3ccc(O)c(OCC)c3)C2C1=O.

What is the InChIKey of 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 KFWLPBDIRRPHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N3O7/c1-4-16-42-34(45)25-13-12-24-26(32(25)36(42)47)19-27-35(46)43(41-29-14-9-22(39)18-28(29)40)37(48)38(27,21-7-10-23(49-3)11-8-21)33(24)20-6-15-30(44)31(17-20)50-5-2/h6-12,14-15,17-18,25-27,32-33,41,44H,4-5,13,16,19H2,1-3H3.

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

8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 718.63 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-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 4650607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).