6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C42H50N2O3 — CID 139882240

About 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139882240) has the molecular formula C42H50N2O3 and a molecular weight of 630.87 g/mol. Its IUPAC name is 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139882240
• Molecular Formula: C42H50N2O3
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.38
• IUPAC Name: 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCCCN(CCCCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3cccc(C)c3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C42H50N2O3/c1-6-7-8-9-13-23-44(24-14-12-16-29(2)3)33-21-22-36-40(27-33)46-39-26-31(5)38(43-32-18-15-17-30(4)25-32)28-37(39)42(36)35-20-11-10-19-34(35)41(45)47-42/h10-11,15,17-22,25-29,43H,6-9,12-14,16,23-24H2,1-5H3
• InChIKey: JSUOSNDPHUZJFI-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	11.22
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'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139882240) is 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCN(CCCCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3cccc(C)c3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is JSUOSNDPHUZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O3/c1-6-7-8-9-13-23-44(24-14-12-16-29(2)3)33-21-22-36-40(27-33)46-39-26-31(5)38(43-32-18-15-17-30(4)25-32)28-37(39)42(36)35-20-11-10-19-34(35)41(45)47-42/h10-11,15,17-22,25-29,43H,6-9,12-14,16,23-24H2,1-5H3.

What are the key properties of 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 630.87 g/mol, XLogP of 11.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139882240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).