2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H28BrNO6 — CID 3625514

About 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3625514) has the molecular formula C38H28BrNO6 and a molecular weight of 674.55 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3625514
• Molecular Formula: C38H28BrNO6
• Molecular Weight: 674.55 g/mol
• Exact Mass: 673.11
• IUPAC Name: 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C38H28BrNO6/c1-2-7-20-10-6-11-25(35(20)43)31-24-16-17-26-32(27(24)18-28-33(31)30(41)19-29(39)36(28)44)38(46)40(37(26)45)23-14-12-22(13-15-23)34(42)21-8-4-3-5-9-21/h2-6,8-16,19,26-27,31-32,43H,1,7,17-18H2
• InChIKey: BKVGBNIPTHGDBB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.55
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3625514) is 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O.

What is the InChIKey of 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BKVGBNIPTHGDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BrNO6/c1-2-7-20-10-6-11-25(35(20)43)31-24-16-17-26-32(27(24)18-28-33(31)30(41)19-29(39)36(28)44)38(46)40(37(26)45)23-14-12-22(13-15-23)34(42)21-8-4-3-5-9-21/h2-6,8-16,19,26-27,31-32,43H,1,7,17-18H2.

What are the key properties of 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 674.55 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3625514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).