2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C38H42N2O3 — CID 139833516

About 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139833516) has the molecular formula C38H42N2O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139833516
• Molecular Formula: C38H42N2O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.32
• IUPAC Name: 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCCCCN(c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21)C(C)C
• InChI: InChI=1S/C38H42N2O3/c1-5-6-7-8-9-15-22-40(26(2)3)29-20-21-32-36(24-29)42-35-23-27(4)34(39-28-16-11-10-12-17-28)25-33(35)38(32)31-19-14-13-18-30(31)37(41)43-38/h10-14,16-21,23-26,39H,5-9,15,22H2,1-4H3
• InChIKey: IGUVMQSOSBUPLQ-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	9.88
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 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139833516) is 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21)C(C)C.

What is the InChIKey of 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is IGUVMQSOSBUPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O3/c1-5-6-7-8-9-15-22-40(26(2)3)29-20-21-32-36(24-29)42-35-23-27(4)34(39-28-16-11-10-12-17-28)25-33(35)38(32)31-19-14-13-18-30(31)37(41)43-38/h10-14,16-21,23-26,39H,5-9,15,22H2,1-4H3.

What are the key properties of 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 574.77 g/mol, XLogP of 9.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139833516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).