1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H32N2O3 — CID 139761199

About 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139761199) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139761199
• Molecular Formula: C34H32N2O3
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.24
• IUPAC Name: 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CC1CCC(Nc2ccccc2)(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)C(C)C1
• InChI: InChI=1S/C34H32N2O3/c1-22-19-20-33(23(2)21-22,35-24-11-4-3-5-12-24)36-28-16-10-18-30-31(28)34(27-15-8-9-17-29(27)38-30)26-14-7-6-13-25(26)32(37)39-34/h3-18,22-23,35-36H,19-21H2,1-2H3
• InChIKey: MDQGEIUHFDTCHZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139761199) is 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

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

The canonical SMILES for 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CC1CCC(Nc2ccccc2)(Nc2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)C(C)C1.

What is the InChIKey of 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is MDQGEIUHFDTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-22-19-20-33(23(2)21-22,35-24-11-4-3-5-12-24)36-28-16-10-18-30-31(28)34(27-15-8-9-17-29(27)38-30)26-14-7-6-13-25(26)32(37)39-34/h3-18,22-23,35-36H,19-21H2,1-2H3.

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

1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 516.64 g/mol, XLogP of 7.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139761199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).