2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

C22H24FNO4 — CID 58977963

IUPAC2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESO=C(O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H24FNO4/c23-20-6-5-18(25)12-16(20)11-17(21(26)27)13-24-9-7-22(8-10-24)19-4-2-1-3-15(19)14-28-22/h1-6,12,17,25H,7-11,13-14H2,(H,26,27)
InChIKeyIEXMJBCIKORTNY-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.30
Rot. Bonds5

About 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (PubChem CID 58977963) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
PubChem CID58977963
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESO=C(O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H24FNO4/c23-20-6-5-18(25)12-16(20)11-17(21(26)27)13-24-9-7-22(8-10-24)19-4-2-1-3-15(19)14-28-22/h1-6,12,17,25H,7-11,13-14H2,(H,26,27)
InChIKeyIEXMJBCIKORTNY-UHFFFAOYSA-N
XLogP3.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (CID 58977963) is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.
What is the SMILES notation for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The canonical SMILES for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is O=C(O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The InChIKey is IEXMJBCIKORTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c23-20-6-5-18(25)12-16(20)11-17(21(26)27)13-24-9-7-22(8-10-24)19-4-2-1-3-15(19)14-28-22/h1-6,12,17,25H,7-11,13-14H2,(H,26,27).
What are the key properties of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid has a molecular weight of 385.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is sourced from PubChem (CID 58977963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).