ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane

C34H44FNO4 — CID 177320458

About ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane

ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane (PubChem CID 177320458) has the molecular formula C34H44FNO4 and a molecular weight of 549.73 g/mol. Its IUPAC name is ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane
• PubChem CID: 177320458
• Molecular Formula: C34H44FNO4
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.33
• IUPAC Name: ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane
• SMILES: CC.COC(C)(C)C.O=Cc1ccc(COCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)cc1
• InChI: InChI=1S/C27H26FNO3.C5H12O.C2H6/c28-25-10-6-20(7-11-25)8-12-26-16-24-9-5-23(15-27(24)32-26)17-29-13-14-31-19-22-3-1-21(18-30)2-4-22;1-5(2,3)6-4;1-2/h1-7,9-11,15-16,18,29H,8,12-14,17,19H2;1-4H3;1-2H3
• InChIKey: KYYNTXDIHGZFOY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane?

The IUPAC name of ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane (CID 177320458) is ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane.

What is the SMILES notation for ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane?

The canonical SMILES for ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane is CC.COC(C)(C)C.O=Cc1ccc(COCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)cc1.

What is the InChIKey of ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane?

The InChIKey is KYYNTXDIHGZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3.C5H12O.C2H6/c28-25-10-6-20(7-11-25)8-12-26-16-24-9-5-23(15-27(24)32-26)17-29-13-14-31-19-22-3-1-21(18-30)2-4-22;1-5(2,3)6-4;1-2/h1-7,9-11,15-16,18,29H,8,12-14,17,19H2;1-4H3;1-2H3.

What are the key properties of ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane?

ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane has a molecular weight of 549.73 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane is sourced from PubChem (CID 177320458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).