2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H37N3O6 — CID 3616188

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

2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 3616188) has the molecular formula C38H37N3O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: 3616188
• Molecular Formula: C38H37N3O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.27
• IUPAC Name: 2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3C=Cc3ccc(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C38H37N3O6/c1-4-40-34(43)27-17-16-26-28(33(27)36(40)45)21-30-35(44)41(39-25-14-10-22(2)11-15-25)37(46)38(30,24-8-6-5-7-9-24)29(26)18-12-23-13-19-31(42)32(20-23)47-3/h5-16,18-20,27-30,33,39,42H,4,17,21H2,1-3H3
• InChIKey: HRTOCUUDIQCNFL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.26
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-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3616188) is 2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3C=Cc3ccc(O)c(OC)c3)C2C1=O.

What is the InChIKey of 2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 HRTOCUUDIQCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O6/c1-4-40-34(43)27-17-16-26-28(33(27)36(40)45)21-30-35(44)41(39-25-14-10-22(2)11-15-25)37(46)38(30,24-8-6-5-7-9-24)29(26)18-12-23-13-19-31(42)32(20-23)47-3/h5-16,18-20,27-30,33,39,42H,4,17,21H2,1-3H3.

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

2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 631.73 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 3616188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).