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

C37H29NO7 — CID 4138149

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

2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4138149) has the molecular formula C37H29NO7 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4138149
• Molecular Formula: C37H29NO7
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O
• InChI: InChI=1S/C37H29NO7/c1-19-17-28(40)26-18-25-23(31(32(26)34(19)41)33-27(39)9-6-10-29(33)45-2)15-16-24-30(25)37(44)38(36(24)43)22-13-11-21(12-14-22)35(42)20-7-4-3-5-8-20/h3-15,17,24-25,30-31,39H,16,18H2,1-2H3
• InChIKey: KJOSPUYWMOMGFV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.27
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-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4138149) is 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-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-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O.

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

The InChIKey is KJOSPUYWMOMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO7/c1-19-17-28(40)26-18-25-23(31(32(26)34(19)41)33-27(39)9-6-10-29(33)45-2)15-16-24-30(25)37(44)38(36(24)43)22-13-11-21(12-14-22)35(42)20-7-4-3-5-8-20/h3-15,17,24-25,30-31,39H,16,18H2,1-2H3.

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

2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 599.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4138149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).