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

C52H38ClFN4O7 — CID 3287843

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3287843) has the molecular formula C52H38ClFN4O7 and a molecular weight of 885.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3287843
• Molecular Formula: C52H38ClFN4O7
• Molecular Weight: 885.35 g/mol
• Exact Mass: 884.24
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C52H38ClFN4O7/c53-32-14-12-31(13-15-32)52-41(49(61)58(51(52)63)56-34-18-16-33(54)17-19-34)27-40-37(46(52)38-23-22-36(26-43(38)59)64-28-29-6-2-1-3-7-29)24-25-39-45(40)50(62)57(48(39)60)35-20-10-30(11-21-35)47-55-42-8-4-5-9-44(42)65-47/h1-24,26,39-41,45-46,56,59H,25,27-28H2
• InChIKey: WGPMCNQKZWXWPG-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.35
LogP ≤ 5	9.76
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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3287843) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C43)C(c3ccc(OCc4ccccc4)cc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WGPMCNQKZWXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38ClFN4O7/c53-32-14-12-31(13-15-32)52-41(49(61)58(51(52)63)56-34-18-16-33(54)17-19-34)27-40-37(46(52)38-23-22-36(26-43(38)59)64-28-29-6-2-1-3-7-29)24-25-39-45(40)50(62)57(48(39)60)35-20-10-30(11-21-35)47-55-42-8-4-5-9-44(42)65-47/h1-24,26,39-41,45-46,56,59H,25,27-28H2.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 885.35 g/mol, XLogP of 9.76, 9 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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3287843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).