6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H28BrNO6 — CID 3655103

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3655103) has the molecular formula C32H28BrNO6 and a molecular weight of 602.48 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3655103
• Molecular Formula: C32H28BrNO6
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.11
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(c5cc(Br)c(O)c(OC)c5)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C32H28BrNO6/c1-4-16-5-7-18(8-6-16)34-31(38)20-10-9-19-21(27(20)32(34)39)14-22-24(35)11-15(2)29(36)28(22)26(19)17-12-23(33)30(37)25(13-17)40-3/h5-9,11-13,20-21,26-27,37H,4,10,14H2,1-3H3
• InChIKey: UDJVQGMJVHYYNC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	5.36
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': '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 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3655103) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(c5cc(Br)c(O)c(OC)c5)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is UDJVQGMJVHYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrNO6/c1-4-16-5-7-18(8-6-16)34-31(38)20-10-9-19-21(27(20)32(34)39)14-22-24(35)11-15(2)29(36)28(22)26(19)17-12-23(33)30(37)25(13-17)40-3/h5-9,11-13,20-21,26-27,37H,4,10,14H2,1-3H3.

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 602.48 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3655103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).