2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C49H38N2O8 — CID 4653903

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4653903) has the molecular formula C49H38N2O8 and a molecular weight of 782.85 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4653903
• Molecular Formula: C49H38N2O8
• Molecular Weight: 782.85 g/mol
• Exact Mass: 782.26
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C49H38N2O8/c1-57-39-23-29(24-40(58-2)45(39)54)43-32-21-22-33-42(48(56)51(47(33)55)31-19-17-28(18-20-31)46-50-37-15-9-10-16-38(37)59-46)35(32)25-36-44(53)34(27-11-5-3-6-12-27)26-41(52)49(36,43)30-13-7-4-8-14-30/h3-21,23-24,26,33,35-36,42-43,54H,22,25H2,1-2H3
• InChIKey: WRAQXNHMQBINHO-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.85
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
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-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4653903) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(OC)c1O.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is WRAQXNHMQBINHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O8/c1-57-39-23-29(24-40(58-2)45(39)54)43-32-21-22-33-42(48(56)51(47(33)55)31-19-17-28(18-20-31)46-50-37-15-9-10-16-38(37)59-46)35(32)25-36-44(53)34(27-11-5-3-6-12-27)26-41(52)49(36,43)30-13-7-4-8-14-30/h3-21,23-24,26,33,35-36,42-43,54H,22,25H2,1-2H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 782.85 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 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-3,5-dimethoxyphenyl)-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 4653903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).