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

C46H34Cl2N4O7 — CID 4082996

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4082996) has the molecular formula C46H34Cl2N4O7 and a molecular weight of 825.71 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4082996
• Molecular Formula: C46H34Cl2N4O7
• Molecular Weight: 825.71 g/mol
• Exact Mass: 824.18
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C42)C3c2ccc(O)cc2)cc1
• InChI: InChI=1S/C46H34Cl2N4O7/c1-58-30-17-10-26(11-18-30)46-34(43(55)52(45(46)57)50-36-21-12-27(47)22-35(36)48)23-33-31(40(46)24-8-15-29(53)16-9-24)19-20-32-39(33)44(56)51(42(32)54)28-13-6-25(7-14-28)41-49-37-4-2-3-5-38(37)59-41/h2-19,21-22,32-34,39-40,50,53H,20,23H2,1H3
• InChIKey: PQOCPJMDJCIQPY-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.71
LogP ≤ 5	8.71
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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4082996) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C42)C3c2ccc(O)cc2)cc1.

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

The InChIKey is PQOCPJMDJCIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34Cl2N4O7/c1-58-30-17-10-26(11-18-30)46-34(43(55)52(45(46)57)50-36-21-12-27(47)22-35(36)48)23-33-31(40(46)24-8-15-29(53)16-9-24)19-20-32-39(33)44(56)51(42(32)54)28-13-6-25(7-14-28)41-49-37-4-2-3-5-38(37)59-41/h2-19,21-22,32-34,39-40,50,53H,20,23H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 825.71 g/mol, XLogP of 8.71, 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]-8-(2,4-dichloroanilino)-6-(4-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4082996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).