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

C35H29NO5 — CID 3339719

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

2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3339719) has the molecular formula C35H29NO5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3339719
• Molecular Formula: C35H29NO5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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)ccc6ccccc56)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1
• InChI: InChI=1S/C35H29NO5/c1-3-19-8-11-21(12-9-19)36-34(40)24-14-13-23-25(29(24)35(36)41)17-26-28(38)16-18(2)33(39)32(26)31(23)30-22-7-5-4-6-20(22)10-15-27(30)37/h4-13,15-16,24-25,29,31,37H,3,14,17H2,1-2H3
• InChIKey: QVRYVIDIHFJSCK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3339719) is 2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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)ccc6ccccc56)C5=C(CC4C3C2=O)C(=O)C=C(C)C5=O)cc1.

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

The InChIKey is QVRYVIDIHFJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO5/c1-3-19-8-11-21(12-9-19)36-34(40)24-14-13-23-25(29(24)35(36)41)17-26-28(38)16-18(2)33(39)32(26)31(23)30-22-7-5-4-6-20(22)10-15-27(30)37/h4-13,15-16,24-25,29,31,37H,3,14,17H2,1-2H3.

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

2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 543.62 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).