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

C29H20BrCl2NO5 — CID 4193213

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

9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4193213) has the molecular formula C29H20BrCl2NO5 and a molecular weight of 613.29 g/mol. Its IUPAC name is 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4193213
• Molecular Formula: C29H20BrCl2NO5
• Molecular Weight: 613.29 g/mol
• Exact Mass: 610.99
• IUPAC Name: 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: Cc1ccc(N2C(=O)C3CC=C4C(c5ccc(O)cc5Cl)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1Cl
• InChI: InChI=1S/C29H20BrCl2NO5/c1-12-2-3-13(8-21(12)31)33-28(37)17-7-6-15-18(25(17)29(33)38)10-19-26(23(35)11-20(30)27(19)36)24(15)16-5-4-14(34)9-22(16)32/h2-6,8-9,11,17-18,24-25,34H,7,10H2,1H3
• InChIKey: BFEWVPKBUCOHBX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.29
LogP ≤ 5	5.97
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-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4193213) is 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-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-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1ccc(N2C(=O)C3CC=C4C(c5ccc(O)cc5Cl)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1Cl.

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

The InChIKey is BFEWVPKBUCOHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrCl2NO5/c1-12-2-3-13(8-21(12)31)33-28(37)17-7-6-15-18(25(17)29(33)38)10-19-26(23(35)11-20(30)27(19)36)24(15)16-5-4-14(34)9-22(16)32/h2-6,8-9,11,17-18,24-25,34H,7,10H2,1H3.

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

9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 613.29 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).