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

C30H21BrClNO5 — CID 5072637

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

9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5072637) has the molecular formula C30H21BrClNO5 and a molecular weight of 590.86 g/mol. Its IUPAC name is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5072637
• Molecular Formula: C30H21BrClNO5
• Molecular Weight: 590.86 g/mol
• Exact Mass: 589.03
• IUPAC Name: 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(Cl)ccc5O)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1
• InChI: InChI=1S/C30H21BrClNO5/c1-2-14-3-6-16(7-4-14)33-29(37)18-9-8-17-19(26(18)30(33)38)12-21-27(24(35)13-22(31)28(21)36)25(17)20-11-15(32)5-10-23(20)34/h2-8,10-11,13,18-19,25-26,34H,1,9,12H2
• InChIKey: HZWQBVQKHLQPBB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.86
LogP ≤ 5	5.66
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-(4-ethenylphenyl)-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-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5072637) is 9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-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-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(Cl)ccc5O)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1.

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

The InChIKey is HZWQBVQKHLQPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrClNO5/c1-2-14-3-6-16(7-4-14)33-29(37)18-9-8-17-19(26(18)30(33)38)12-21-27(24(35)13-22(31)28(21)36)25(17)20-11-15(32)5-10-23(20)34/h2-8,10-11,13,18-19,25-26,34H,1,9,12H2.

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

9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 590.86 g/mol, XLogP of 5.66, 3 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-(4-ethenylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5072637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).