6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H38N2O3 — CID 139620223

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

6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139620223) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139620223
• Molecular Formula: C36H38N2O3
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.29
• IUPAC Name: 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCc1ccc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccc(N(CC)CCC(C)C)cc2O3)cc1
• InChI: InChI=1S/C36H38N2O3/c1-5-9-25-12-14-26(15-13-25)37-27-16-19-33-32(22-27)36(30-11-8-7-10-29(30)35(39)41-36)31-18-17-28(23-34(31)40-33)38(6-2)21-20-24(3)4/h7-8,10-19,22-24,37H,5-6,9,20-21H2,1-4H3
• InChIKey: FZJWHIWGWATYIM-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139620223) is 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

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

The canonical SMILES for 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCc1ccc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccc(N(CC)CCC(C)C)cc2O3)cc1.

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

The InChIKey is FZJWHIWGWATYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-5-9-25-12-14-26(15-13-25)37-27-16-19-33-32(22-27)36(30-11-8-7-10-29(30)35(39)41-36)31-18-17-28(23-34(31)40-33)38(6-2)21-20-24(3)4/h7-8,10-19,22-24,37H,5-6,9,20-21H2,1-4H3.

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

6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 546.71 g/mol, XLogP of 8.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139620223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).