1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone

C25H30F2N2O4 — CID 123530053

About 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone

1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone (PubChem CID 123530053) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone
• PubChem CID: 123530053
• Molecular Formula: C25H30F2N2O4
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone
• SMILES: CCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(N=O)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C25H30F2N2O4/c1-3-32-24-15-19(17(2)30)5-8-23(24)33-14-4-11-29-12-9-18(10-13-29)25(28-31)21-7-6-20(26)16-22(21)27/h5-8,15-16,18,25H,3-4,9-14H2,1-2H3
• InChIKey: CBVFMROLSYULOC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone (CID 123530053) is 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone is CCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(N=O)c2ccc(F)cc2F)CC1.

What is the InChIKey of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone?

The InChIKey is CBVFMROLSYULOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-3-32-24-15-19(17(2)30)5-8-23(24)33-14-4-11-29-12-9-18(10-13-29)25(28-31)21-7-6-20(26)16-22(21)27/h5-8,15-16,18,25H,3-4,9-14H2,1-2H3.

What are the key properties of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone?

1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone has a molecular weight of 460.52 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone is sourced from PubChem (CID 123530053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).