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

C38H33NO6 — CID 4140271

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

2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4140271) has the molecular formula C38H33NO6 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4140271
• Molecular Formula: C38H33NO6
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.23
• IUPAC Name: 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(c5ccc(OCc6ccccc6)cc5O)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C38H33NO6/c1-3-22-9-11-24(12-10-22)39-37(43)28-16-15-26-29(34(28)38(39)44)19-30-31(40)17-21(2)36(42)35(30)33(26)27-14-13-25(18-32(27)41)45-20-23-7-5-4-6-8-23/h4-15,17-18,28-29,33-34,41H,3,16,19-20H2,1-2H3
• InChIKey: SCEBPVJFCNQSBM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	6.17
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-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4140271) is 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(c5ccc(OCc6ccccc6)cc5O)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

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

The InChIKey is SCEBPVJFCNQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO6/c1-3-22-9-11-24(12-10-22)39-37(43)28-16-15-26-29(34(28)38(39)44)19-30-31(40)17-21(2)36(42)35(30)33(26)27-14-13-25(18-32(27)41)45-20-23-7-5-4-6-8-23/h4-15,17-18,28-29,33-34,41H,3,16,19-20H2,1-2H3.

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

2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 599.68 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4140271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).