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

C22H24Cl2FNO4 — CID 66655282

IUPAC3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C22H23ClFNO4.ClH/c23-18-2-1-3-19(24)16(18)13-28-15-4-5-17-20(12-15)29-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
InChIKeyDPYMUTLPVRLTRP-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.68
Rot. Bonds6

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

3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655282) has the molecular formula C22H24Cl2FNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655282
Molecular FormulaC22H24Cl2FNO4
Molecular Weight456.34 g/mol
Exact Mass455.11
IUPAC Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(F)cccc3Cl)ccc12
InChIInChI=1S/C22H23ClFNO4.ClH/c23-18-2-1-3-19(24)16(18)13-28-15-4-5-17-20(12-15)29-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H
InChIKeyDPYMUTLPVRLTRP-UHFFFAOYSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655282) is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(F)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is DPYMUTLPVRLTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO4.ClH/c23-18-2-1-3-19(24)16(18)13-28-15-4-5-17-20(12-15)29-14-22(17)7-10-25(11-8-22)9-6-21(26)27;/h1-5,12H,6-11,13-14H2,(H,26,27);1H.
What are the key properties of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 456.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).