6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C38H42N2O3 — CID 139704973

About 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139704973) has the molecular formula C38H42N2O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139704973
• Molecular Formula: C38H42N2O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.32
• IUPAC Name: 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2
• InChI: InChI=1S/C38H42N2O3/c1-4-7-8-9-10-16-25-40(28-17-12-11-13-18-28)30-22-24-35-34(26-30)38(32-20-15-14-19-31(32)37(41)43-38)33-23-21-29(27-36(33)42-35)39(5-2)6-3/h11-15,17-24,26-27H,4-10,16,25H2,1-3H3
• InChIKey: WRPICOGJBIAKAX-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
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'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139704973) is 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

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

The canonical SMILES for 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(c1ccccc1)c1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(N(CC)CC)cc1O2.

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

The InChIKey is WRPICOGJBIAKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O3/c1-4-7-8-9-10-16-25-40(28-17-12-11-13-18-28)30-22-24-35-34(26-30)38(32-20-15-14-19-31(32)37(41)43-38)33-23-21-29(27-36(33)42-35)39(5-2)6-3/h11-15,17-24,26-27H,4-10,16,25H2,1-3H3.

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

6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 574.77 g/mol, XLogP of 9.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139704973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).