1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate

C26H31FN2O5 — CID 21190381

About 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate

1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate (PubChem CID 21190381) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate
• PubChem CID: 21190381
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate
• SMILES: COc1cc(C(C)OC(C)=O)ccc1OCCCN1CCC(c2noc3cccc(F)c23)CC1
• InChI: InChI=1S/C26H31FN2O5/c1-17(33-18(2)30)20-8-9-22(24(16-20)31-3)32-15-5-12-29-13-10-19(11-14-29)26-25-21(27)6-4-7-23(25)34-28-26/h4,6-9,16-17,19H,5,10-15H2,1-3H3
• InChIKey: KKTFAMFFYRXBLS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate?

The IUPAC name of 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate (CID 21190381) is 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate.

What is the SMILES notation for 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate?

The canonical SMILES for 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate is COc1cc(C(C)OC(C)=O)ccc1OCCCN1CCC(c2noc3cccc(F)c23)CC1.

What is the InChIKey of 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate?

The InChIKey is KKTFAMFFYRXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-17(33-18(2)30)20-8-9-22(24(16-20)31-3)32-15-5-12-29-13-10-19(11-14-29)26-25-21(27)6-4-7-23(25)34-28-26/h4,6-9,16-17,19H,5,10-15H2,1-3H3.

What are the key properties of 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate?

1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate has a molecular weight of 470.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethyl acetate is sourced from PubChem (CID 21190381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).