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

C22H23F2NO5 — CID 91298728

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

4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid (PubChem CID 91298728) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid
• PubChem CID: 91298728
• Molecular Formula: C22H23F2NO5
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.15
• IUPAC Name: 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid
• SMILES: O=C(O)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccccc1[C@@H]2F
• InChI: InChI=1S/C22H23F2NO5/c23-14-5-6-17(21(27)28)19(11-14)29-13-15(26)12-25-9-7-22(8-10-25)20(24)16-3-1-2-4-18(16)30-22/h1-6,11,15,20,26H,7-10,12-13H2,(H,27,28)/t15-,20-/m0/s1
• InChIKey: HUYUHTCLJRFGKZ-YWZLYKJASA-N
• XLogP: 3.20
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid (CID 91298728) is 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid.

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

The canonical SMILES for 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid is O=C(O)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccccc1[C@@H]2F.

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

The InChIKey is HUYUHTCLJRFGKZ-YWZLYKJASA-N. The full InChI is InChI=1S/C22H23F2NO5/c23-14-5-6-17(21(27)28)19(11-14)29-13-15(26)12-25-9-7-22(8-10-25)20(24)16-3-1-2-4-18(16)30-22/h1-6,11,15,20,26H,7-10,12-13H2,(H,27,28)/t15-,20-/m0/s1.

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

4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid has a molecular weight of 419.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(2S)-3-[(3S)-3-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 91298728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).