6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H37N3O5 — CID 4193006

About 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4193006) has the molecular formula C42H37N3O5 and a molecular weight of 663.77 g/mol. Its IUPAC name is 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4193006
• Molecular Formula: C42H37N3O5
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.27
• IUPAC Name: 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
• InChI: InChI=1S/C42H37N3O5/c1-3-11-26-12-10-17-32(37(26)46)36-30-22-23-31-35(40(49)44(38(31)47)29-15-8-5-9-16-29)33(30)24-34-39(48)45(43-28-20-18-25(2)19-21-28)41(50)42(34,36)27-13-6-4-7-14-27/h3-10,12-22,31,33-36,43,46H,1,11,23-24H2,2H3
• InChIKey: RKTSVMCXPWCISY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4193006) is 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-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-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O.

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

The InChIKey is RKTSVMCXPWCISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O5/c1-3-11-26-12-10-17-32(37(26)46)36-30-22-23-31-35(40(49)44(38(31)47)29-15-8-5-9-16-29)33(30)24-34-39(48)45(43-28-20-18-25(2)19-21-28)41(50)42(34,36)27-13-6-4-7-14-27/h3-10,12-22,31,33-36,43,46H,1,11,23-24H2,2H3.

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

6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 663.77 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4193006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).