6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C41H48N2O3 — CID 139833517

About 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139833517) has the molecular formula C41H48N2O3 and a molecular weight of 616.85 g/mol. Its IUPAC name is 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139833517
• Molecular Formula: C41H48N2O3
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.37
• IUPAC Name: 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(CC)c(CC)c3CC)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C41H48N2O3/c1-7-12-13-16-23-43(11-5)29-20-21-34-39(25-29)45-38-24-27(6)37(42-36-22-19-28(8-2)30(9-3)31(36)10-4)26-35(38)41(34)33-18-15-14-17-32(33)40(44)46-41/h14-15,17-22,24-26,42H,7-13,16,23H2,1-6H3
• InChIKey: YPIDFULQOHEMQC-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139833517) is 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(CC)c(CC)c3CC)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is YPIDFULQOHEMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O3/c1-7-12-13-16-23-43(11-5)29-20-21-34-39(25-29)45-38-24-27(6)37(42-36-22-19-28(8-2)30(9-3)31(36)10-4)26-35(38)41(34)33-18-15-14-17-32(33)40(44)46-41/h14-15,17-22,24-26,42H,7-13,16,23H2,1-6H3.

What are the key properties of 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 616.85 g/mol, XLogP of 10.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139833517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).