9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H25BrClNO5 — CID 3699532

About 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3699532) has the molecular formula C28H25BrClNO5 and a molecular weight of 570.87 g/mol. Its IUPAC name is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3699532
• Molecular Formula: C28H25BrClNO5
• Molecular Weight: 570.87 g/mol
• Exact Mass: 569.06
• IUPAC Name: 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-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(c1cc(Cl)ccc1O)C1=CCC3C(=O)N(C4CCCCC4)C(=O)C3C1C2
• InChI: InChI=1S/C28H25BrClNO5/c29-20-12-22(33)25-19(26(20)34)11-17-15(23(25)18-10-13(30)6-9-21(18)32)7-8-16-24(17)28(36)31(27(16)35)14-4-2-1-3-5-14/h6-7,9-10,12,14,16-17,23-24,32H,1-5,8,11H2
• InChIKey: QKALTQQWEUCIFC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.87
LogP ≤ 5	5.14
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-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3699532) is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-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(c1cc(Cl)ccc1O)C1=CCC3C(=O)N(C4CCCCC4)C(=O)C3C1C2.

What is the InChIKey of 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is QKALTQQWEUCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClNO5/c29-20-12-22(33)25-19(26(20)34)11-17-15(23(25)18-10-13(30)6-9-21(18)32)7-8-16-24(17)28(36)31(27(16)35)14-4-2-1-3-5-14/h6-7,9-10,12,14,16-17,23-24,32H,1-5,8,11H2.

What are the key properties of 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 570.87 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3699532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).