2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H26BrNO6 — CID 4668633

About 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4668633) has the molecular formula C31H26BrNO6 and a molecular weight of 588.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4668633
• Molecular Formula: C31H26BrNO6
• Molecular Weight: 588.45 g/mol
• Exact Mass: 587.09
• IUPAC Name: 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C31H26BrNO6/c1-3-39-24-6-4-5-19(29(24)36)25-18-11-12-20-26(21(18)14-22-27(25)23(34)13-15(2)28(22)35)31(38)33(30(20)37)17-9-7-16(32)8-10-17/h4-11,13,20-21,25-26,36H,3,12,14H2,1-2H3
• InChIKey: NTCZKQLRASJJRQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.45
LogP ≤ 5	5.19
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 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4668633) is 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O.

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

The InChIKey is NTCZKQLRASJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrNO6/c1-3-39-24-6-4-5-19(29(24)36)25-18-11-12-20-26(21(18)14-22-27(25)23(34)13-15(2)28(22)35)31(38)33(30(20)37)17-9-7-16(32)8-10-17/h4-11,13,20-21,25-26,36H,3,12,14H2,1-2H3.

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

2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 588.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4668633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).