3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

C22H23Cl3FNO4 — CID 66655774

IUPAC3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F
InChIInChI=1S/C22H22Cl2FNO4.ClH/c23-16-2-1-3-17(24)14(16)12-29-18-5-4-15-21(20(18)25)30-13-22(15)7-10-26(11-8-22)9-6-19(27)28;/h1-5H,6-13H2,(H,27,28);1H
InChIKeyUGFXLTABIXNHRO-UHFFFAOYSA-N
MW490.79 g/mol
LogP5.33
Rot. Bonds6

About 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride

3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655774) has the molecular formula C22H23Cl3FNO4 and a molecular weight of 490.79 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655774
Molecular FormulaC22H23Cl3FNO4
Molecular Weight490.79 g/mol
Exact Mass489.07
IUPAC Name3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F
InChIInChI=1S/C22H22Cl2FNO4.ClH/c23-16-2-1-3-17(24)14(16)12-29-18-5-4-15-21(20(18)25)30-13-22(15)7-10-26(11-8-22)9-6-19(27)28;/h1-5H,6-13H2,(H,27,28);1H
InChIKeyUGFXLTABIXNHRO-UHFFFAOYSA-N
XLogP5.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.79
LogP ≤ 55.33
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-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655774) is 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is UGFXLTABIXNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO4.ClH/c23-16-2-1-3-17(24)14(16)12-29-18-5-4-15-21(20(18)25)30-13-22(15)7-10-26(11-8-22)9-6-19(27)28;/h1-5H,6-13H2,(H,27,28);1H.
What are the key properties of 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 490.79 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorophenyl)methoxy]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).