2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H27Cl2N3O6 — CID 4648785

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4648785) has the molecular formula C38H27Cl2N3O6 and a molecular weight of 692.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4648785
• Molecular Formula: C38H27Cl2N3O6
• Molecular Weight: 692.56 g/mol
• Exact Mass: 691.13
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O
• InChI: InChI=1S/C38H27Cl2N3O6/c1-42-35(47)37(39)18-26-23(30(38(37,40)36(42)48)25-15-12-19-6-2-3-7-22(19)31(25)44)16-17-24-29(26)34(46)43(33(24)45)21-13-10-20(11-14-21)32-41-27-8-4-5-9-28(27)49-32/h2-16,24,26,29-30,44H,17-18H2,1H3
• InChIKey: QUJQXWOWVQHUPD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4648785) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QUJQXWOWVQHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl2N3O6/c1-42-35(47)37(39)18-26-23(30(38(37,40)36(42)48)25-15-12-19-6-2-3-7-22(19)31(25)44)16-17-24-29(26)34(46)43(33(24)45)21-13-10-20(11-14-21)32-41-27-8-4-5-9-28(27)49-32/h2-16,24,26,29-30,44H,17-18H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 692.56 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4648785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).