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

C50H36Cl2N4O7 — CID 4176794

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4176794) has the molecular formula C50H36Cl2N4O7 and a molecular weight of 875.77 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4176794
• Molecular Formula: C50H36Cl2N4O7
• Molecular Weight: 875.77 g/mol
• Exact Mass: 874.20
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-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)C3c2ccc3ccccc3c2O)cc1
• InChI: InChI=1S/C50H36Cl2N4O7/c1-62-31-18-13-28(14-19-31)50-37(47(59)56(49(50)61)54-39-23-15-29(51)24-38(39)52)25-36-33(43(50)35-20-12-26-6-2-3-7-32(26)44(35)57)21-22-34-42(36)48(60)55(46(34)58)30-16-10-27(11-17-30)45-53-40-8-4-5-9-41(40)63-45/h2-21,23-24,34,36-37,42-43,54,57H,22,25H2,1H3
• InChIKey: VNVZLEBSWAHBNV-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.77
LogP ≤ 5	9.86
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-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4176794) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-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)C3c2ccc3ccccc3c2O)cc1.

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

The InChIKey is VNVZLEBSWAHBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36Cl2N4O7/c1-62-31-18-13-28(14-19-31)50-37(47(59)56(49(50)61)54-39-23-15-29(51)24-38(39)52)25-36-33(43(50)35-20-12-26-6-2-3-7-32(26)44(35)57)21-22-34-42(36)48(60)55(46(34)58)30-16-10-27(11-17-30)45-53-40-8-4-5-9-41(40)63-45/h2-21,23-24,34,36-37,42-43,54,57H,22,25H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-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-(1-hydroxynaphthalen-2-yl)-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 875.77 g/mol, XLogP of 9.86, 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-(1-hydroxynaphthalen-2-yl)-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 4176794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).