3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C21H22Cl3NO4 — CID 66656209

IUPAC3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(Oc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C21H21Cl2NO4.ClH/c22-16-2-1-3-17(23)20(16)28-14-4-5-15-18(12-14)27-13-21(15)7-10-24(11-8-21)9-6-19(25)26;/h1-5,12H,6-11,13H2,(H,25,26);1H
InChIKeyNOGOGEQGHXUUDT-UHFFFAOYSA-N
MW458.77 g/mol
LogP5.41
Rot. Bonds5

About 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66656209) has the molecular formula C21H22Cl3NO4 and a molecular weight of 458.77 g/mol. Its IUPAC name is 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66656209
Molecular FormulaC21H22Cl3NO4
Molecular Weight458.77 g/mol
Exact Mass457.06
IUPAC Name3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(Oc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C21H21Cl2NO4.ClH/c22-16-2-1-3-17(23)20(16)28-14-4-5-15-18(12-14)27-13-21(15)7-10-24(11-8-21)9-6-19(25)26;/h1-5,12H,6-11,13H2,(H,25,26);1H
InChIKeyNOGOGEQGHXUUDT-UHFFFAOYSA-N
XLogP5.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66656209) is 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(Oc3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is NOGOGEQGHXUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4.ClH/c22-16-2-1-3-17(23)20(16)28-14-4-5-15-18(12-14)27-13-21(15)7-10-24(11-8-21)9-6-19(25)26;/h1-5,12H,6-11,13H2,(H,25,26);1H.
What are the key properties of 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 458.77 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,6-dichlorophenoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66656209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).