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

C30H24N2O8 — CID 4228335

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

6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4228335) has the molecular formula C30H24N2O8 and a molecular weight of 540.53 g/mol. Its IUPAC name is 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4228335
• Molecular Formula: C30H24N2O8
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.15
• IUPAC Name: 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
• InChI: InChI=1S/C30H24N2O8/c1-14-12-22(33)21-13-20-17(24(26(21)27(14)34)18-4-3-5-23(40-2)28(18)35)10-11-19-25(20)30(37)31(29(19)36)15-6-8-16(9-7-15)32(38)39/h3-10,12,19-20,24-25,35H,11,13H2,1-2H3
• InChIKey: LFHWXIKWSFTHOD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4228335) is 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.

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

The InChIKey is LFHWXIKWSFTHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O8/c1-14-12-22(33)21-13-20-17(24(26(21)27(14)34)18-4-3-5-23(40-2)28(18)35)10-11-19-25(20)30(37)31(29(19)36)15-6-8-16(9-7-15)32(38)39/h3-10,12,19-20,24-25,35H,11,13H2,1-2H3.

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

6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 540.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4228335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).