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

C32H29NO6 — CID 3269564

About 2-(4-ethylphenyl)-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-ethylphenyl)-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 3269564) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-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-ethylphenyl)-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: 3269564
• Molecular Formula: C32H29NO6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(c5c(O)cccc5OC)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C32H29NO6/c1-4-17-8-10-18(11-9-17)33-31(37)20-13-12-19-21(26(20)32(33)38)15-22-24(35)14-16(2)30(36)28(22)27(19)29-23(34)6-5-7-25(29)39-3/h5-12,14,20-21,26-27,34H,4,13,15H2,1-3H3
• InChIKey: WKXJRBDVEWMJAQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.60
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-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-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3269564) is 2-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(c5c(O)cccc5OC)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

What is the InChIKey of 2-(4-ethylphenyl)-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 WKXJRBDVEWMJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO6/c1-4-17-8-10-18(11-9-17)33-31(37)20-13-12-19-21(26(20)32(33)38)15-22-24(35)14-16(2)30(36)28(22)27(19)29-23(34)6-5-7-25(29)39-3/h5-12,14,20-21,26-27,34H,4,13,15H2,1-3H3.

What are the key properties of 2-(4-ethylphenyl)-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-ethylphenyl)-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 523.59 g/mol, XLogP of 4.60, 4 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-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 3269564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).