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

C33H29NO7 — CID 5082231

About 2-(4-acetylphenyl)-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-acetylphenyl)-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 5082231) has the molecular formula C33H29NO7 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-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-acetylphenyl)-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: 5082231
• Molecular Formula: C33H29NO7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.19
• IUPAC Name: 2-(4-acetylphenyl)-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(C(C)=O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C33H29NO7/c1-4-41-26-7-5-6-21(31(26)38)27-20-12-13-22-28(23(20)15-24-29(27)25(36)14-16(2)30(24)37)33(40)34(32(22)39)19-10-8-18(9-11-19)17(3)35/h5-12,14,22-23,27-28,38H,4,13,15H2,1-3H3
• InChIKey: RFJIYTVWRXWLTM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-acetylphenyl)-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-acetylphenyl)-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5082231) is 2-(4-acetylphenyl)-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-acetylphenyl)-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-acetylphenyl)-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(C(C)=O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O.

What is the InChIKey of 2-(4-acetylphenyl)-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 RFJIYTVWRXWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO7/c1-4-41-26-7-5-6-21(31(26)38)27-20-12-13-22-28(23(20)15-24-29(27)25(36)14-16(2)30(24)37)33(40)34(32(22)39)19-10-8-18(9-11-19)17(3)35/h5-12,14,22-23,27-28,38H,4,13,15H2,1-3H3.

What are the key properties of 2-(4-acetylphenyl)-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-acetylphenyl)-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 551.60 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-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 5082231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).