6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H38N2O3 — CID 139882231

About 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139882231) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139882231
• Molecular Formula: C36H38N2O3
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.29
• IUPAC Name: 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCN(CC(C)(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3cccc(C)c3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C36H38N2O3/c1-7-17-38(22-35(4,5)6)26-15-16-29-33(20-26)40-32-19-24(3)31(37-25-12-10-11-23(2)18-25)21-30(32)36(29)28-14-9-8-13-27(28)34(39)41-36/h8-16,18-21,37H,7,17,22H2,1-6H3
• InChIKey: DIGSELOBIDBKRL-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139882231) is 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCN(CC(C)(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3cccc(C)c3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is DIGSELOBIDBKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-7-17-38(22-35(4,5)6)26-15-16-29-33(20-26)40-32-19-24(3)31(37-25-12-10-11-23(2)18-25)21-30(32)36(29)28-14-9-8-13-27(28)34(39)41-36/h8-16,18-21,37H,7,17,22H2,1-6H3.

What are the key properties of 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 546.71 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139882231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).