9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H21BrClNO5 — CID 5060738

About 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5060738) has the molecular formula C32H21BrClNO5 and a molecular weight of 614.88 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5060738
• Molecular Formula: C32H21BrClNO5
• Molecular Weight: 614.88 g/mol
• Exact Mass: 613.03
• IUPAC Name: 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)c3ccccc13)C1=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C32H21BrClNO5/c33-24-14-26(37)29-23(30(24)38)13-22-20(27(29)19-11-12-25(36)18-4-2-1-3-17(18)19)9-10-21-28(22)32(40)35(31(21)39)16-7-5-15(34)6-8-16/h1-9,11-12,14,21-22,27-28,36H,10,13H2
• InChIKey: YKUAVNAUYOCTNJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5060738) is 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)c3ccccc13)C1=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C1C2.

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

The InChIKey is YKUAVNAUYOCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrClNO5/c33-24-14-26(37)29-23(30(24)38)13-22-20(27(29)19-11-12-25(36)18-4-2-1-3-17(18)19)9-10-21-28(22)32(40)35(31(21)39)16-7-5-15(34)6-8-16/h1-9,11-12,14,21-22,27-28,36H,10,13H2.

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

9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 614.88 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5060738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).