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

C47H38N4O7 — CID 3421298

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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 3421298) has the molecular formula C47H38N4O7 and a molecular weight of 770.84 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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: 3421298
• Molecular Formula: C47H38N4O7
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.27
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2C(=O)N(Nc3ccc(C)cc3)C(=O)C21c1ccccc1
• InChI: InChI=1S/C47H38N4O7/c1-26-12-16-29(17-13-26)49-51-44(54)36-25-35-32(41(33-21-20-31(52)24-39(33)57-2)47(36,46(51)56)28-8-4-3-5-9-28)22-23-34-40(35)45(55)50(43(34)53)30-18-14-27(15-19-30)42-48-37-10-6-7-11-38(37)58-42/h3-22,24,34-36,40-41,49,52H,23,25H2,1-2H3
• InChIKey: BNCUNEATGBMJBG-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3421298) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2C(=O)N(Nc3ccc(C)cc3)C(=O)C21c1ccccc1.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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 BNCUNEATGBMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4O7/c1-26-12-16-29(17-13-26)49-51-44(54)36-25-35-32(41(33-21-20-31(52)24-39(33)57-2)47(36,46(51)56)28-8-4-3-5-9-28)22-23-34-40(35)45(55)50(43(34)53)30-18-14-27(15-19-30)42-48-37-10-6-7-11-38(37)58-42/h3-22,24,34-36,40-41,49,52H,23,25H2,1-2H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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 770.84 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-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 3421298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).