4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride

C22H24ClF2NO5 — CID 25012749

About 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride

4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride (PubChem CID 25012749) has the molecular formula C22H24ClF2NO5 and a molecular weight of 455.89 g/mol. Its IUPAC name is 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
• PubChem CID: 25012749
• Molecular Formula: C22H24ClF2NO5
• Molecular Weight: 455.89 g/mol
• Exact Mass: 455.13
• IUPAC Name: 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
• SMILES: Cl.O=C(O)c1ccc(F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
• InChI: InChI=1S/C22H23F2NO5.ClH/c23-15-2-4-19-14(9-15)11-22(30-19)5-7-25(8-6-22)12-17(26)13-29-20-10-16(24)1-3-18(20)21(27)28;/h1-4,9-10,17,26H,5-8,11-13H2,(H,27,28);1H/t17-;/m1./s1
• InChIKey: VWYYXVDWNZSPQY-UNTBIKODSA-N
• XLogP: 3.29
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride?

The IUPAC name of 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride (CID 25012749) is 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride.

What is the SMILES notation for 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride?

The canonical SMILES for 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.

What is the InChIKey of 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride?

The InChIKey is VWYYXVDWNZSPQY-UNTBIKODSA-N. The full InChI is InChI=1S/C22H23F2NO5.ClH/c23-15-2-4-19-14(9-15)11-22(30-19)5-7-25(8-6-22)12-17(26)13-29-20-10-16(24)1-3-18(20)21(27)28;/h1-4,9-10,17,26H,5-8,11-13H2,(H,27,28);1H/t17-;/m1./s1.

What are the key properties of 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride?

4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride has a molecular weight of 455.89 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 25012749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).