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

C48H36ClN3O7 — CID 3278783

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3278783) has the molecular formula C48H36ClN3O7 and a molecular weight of 802.28 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3278783
• Molecular Formula: C48H36ClN3O7
• Molecular Weight: 802.28 g/mol
• Exact Mass: 801.22
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)ccc1O
• InChI: InChI=1S/C48H36ClN3O7/c1-58-41-24-27(15-23-39(41)53)14-22-36-33-20-21-34-42(46(56)51(44(34)54)31-18-16-28(17-19-31)43-50-38-12-5-6-13-40(38)59-43)35(33)26-37-45(55)52(32-11-7-10-30(49)25-32)47(57)48(36,37)29-8-3-2-4-9-29/h2-20,22-25,34-37,42,53H,21,26H2,1H3
• InChIKey: CCCLEXZNYIWNBX-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.28
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3278783) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)ccc1O.

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

The InChIKey is CCCLEXZNYIWNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36ClN3O7/c1-58-41-24-27(15-23-39(41)53)14-22-36-33-20-21-34-42(46(56)51(44(34)54)31-18-16-28(17-19-31)43-50-38-12-5-6-13-40(38)59-43)35(33)26-37-45(55)52(32-11-7-10-30(49)25-32)47(57)48(36,37)29-8-3-2-4-9-29/h2-20,22-25,34-37,42,53H,21,26H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 802.28 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3278783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).