6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C30H26N2O3 — CID 14496086

About 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14496086) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 14496086
• Molecular Formula: C30H26N2O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.19
• IUPAC Name: 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: Cc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2
• InChI: InChI=1S/C30H26N2O3/c1-18-15-26-27(16-19(18)2)34-28-17-21(31-20-9-12-22(13-10-20)32(3)4)11-14-25(28)30(26)24-8-6-5-7-23(24)29(33)35-30/h5-17,31H,1-4H3
• InChIKey: MSUUSUPZTANNKK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14496086) is 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(N(C)C)cc3)cc1O2.

What is the InChIKey of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is MSUUSUPZTANNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-18-15-26-27(16-19(18)2)34-28-17-21(31-20-9-12-22(13-10-20)32(3)4)11-14-25(28)30(26)24-8-6-5-7-23(24)29(33)35-30/h5-17,31H,1-4H3.

What are the key properties of 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 462.55 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14496086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).