2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H39N3O6 — CID 3616189

About 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3616189) has the molecular formula C44H39N3O6 and a molecular weight of 705.81 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3616189
• Molecular Formula: C44H39N3O6
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.28
• IUPAC Name: 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1
• InChI: InChI=1S/C44H39N3O6/c1-3-26-11-15-31(16-12-26)46-40(49)34-19-18-33-35(38(34)42(46)51)23-36-41(50)47(45-30-13-9-25(2)10-14-30)43(52)44(36,29-7-5-4-6-8-29)39(33)28-21-27-22-32(48)17-20-37(27)53-24-28/h4-18,20,22,24,34-36,38-39,45,48H,3,19,21,23H2,1-2H3
• InChIKey: WZXJJDIPQYPWDW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3616189) is 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1.

What is the InChIKey of 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WZXJJDIPQYPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3O6/c1-3-26-11-15-31(16-12-26)46-40(49)34-19-18-33-35(38(34)42(46)51)23-36-41(50)47(45-30-13-9-25(2)10-14-30)43(52)44(36,29-7-5-4-6-8-29)39(33)28-21-27-22-32(48)17-20-37(27)53-24-28/h4-18,20,22,24,34-36,38-39,45,48H,3,19,21,23H2,1-2H3.

What are the key properties of 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 705.81 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3616189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).