2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C30H24Cl2N2O3 — CID 14496089

About 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14496089) has the molecular formula C30H24Cl2N2O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 14496089
• Molecular Formula: C30H24Cl2N2O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc(Nc2ccc3c(c2)Oc2c(Cl)cc(Cl)cc2C32OC(=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H24Cl2N2O3/c1-3-34(4-2)21-12-9-19(10-13-21)33-20-11-14-24-27(17-20)36-28-25(15-18(31)16-26(28)32)30(24)23-8-6-5-7-22(23)29(35)37-30/h5-17,33H,3-4H2,1-2H3
• InChIKey: HRLMKTJRWCBOPQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	8.15
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 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14496089) is 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

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

The canonical SMILES for 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc(Nc2ccc3c(c2)Oc2c(Cl)cc(Cl)cc2C32OC(=O)c3ccccc32)cc1.

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

The InChIKey is HRLMKTJRWCBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O3/c1-3-34(4-2)21-12-9-19(10-13-21)33-20-11-14-24-27(17-20)36-28-25(15-18(31)16-26(28)32)30(24)23-8-6-5-7-22(23)29(35)37-30/h5-17,33H,3-4H2,1-2H3.

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

2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 531.44 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2',4'-dichloro-6'-[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14496089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).