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

C32H27NO7 — CID 5179400

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

2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5179400) has the molecular formula C32H27NO7 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5179400
• Molecular Formula: C32H27NO7
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc1O
• InChI: InChI=1S/C32H27NO7/c1-15-12-25(36)29-23(30(15)37)14-22-20(27(29)18-6-11-26(40-3)24(35)13-18)9-10-21-28(22)32(39)33(31(21)38)19-7-4-17(5-8-19)16(2)34/h4-9,11-13,21-22,27-28,35H,10,14H2,1-3H3
• InChIKey: SCQQUPPYXOQPSG-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.24
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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5179400) is 2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc1O.

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

The InChIKey is SCQQUPPYXOQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO7/c1-15-12-25(36)29-23(30(15)37)14-22-20(27(29)18-6-11-26(40-3)24(35)13-18)9-10-21-28(22)32(39)33(31(21)38)19-7-4-17(5-8-19)16(2)34/h4-9,11-13,21-22,27-28,35H,10,14H2,1-3H3.

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

2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 537.57 g/mol, XLogP of 4.24, 4 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-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5179400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).