2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C54H40N2O7 — CID 4296539

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4296539) has the molecular formula C54H40N2O7 and a molecular weight of 828.92 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4296539
• Molecular Formula: C54H40N2O7
• Molecular Weight: 828.92 g/mol
• Exact Mass: 828.28
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O
• InChI: InChI=1S/C54H40N2O7/c57-45-28-37(62-31-32-12-4-1-5-13-32)24-25-39(45)49-38-26-27-40-48(53(61)56(52(40)60)36-22-20-34(21-23-36)51-55-44-18-10-11-19-46(44)63-51)42(38)29-43-50(59)41(33-14-6-2-7-15-33)30-47(58)54(43,49)35-16-8-3-9-17-35/h1-26,28,30,40,42-43,48-49,57H,27,29,31H2
• InChIKey: OPNNCMTXWNPMJZ-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 127.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.92
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4296539) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is OPNNCMTXWNPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O7/c57-45-28-37(62-31-32-12-4-1-5-13-32)24-25-39(45)49-38-26-27-40-48(53(61)56(52(40)60)36-22-20-34(21-23-36)51-55-44-18-10-11-19-46(44)63-51)42(38)29-43-50(59)41(33-14-6-2-7-15-33)30-47(58)54(43,49)35-16-8-3-9-17-35/h1-26,28,30,40,42-43,48-49,57H,27,29,31H2.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 828.92 g/mol, XLogP of 9.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).