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

C24H29Cl2NO4 — CID 66655578

IUPAC3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl
InChIInChI=1S/C24H28ClNO4.ClH/c1-2-17-5-3-6-21(25)19(17)14-29-18-7-8-20-22(13-18)30-16-24(20)10-4-11-26(15-24)12-9-23(27)28;/h3,5-8,13H,2,4,9-12,14-16H2,1H3,(H,27,28);1H
InChIKeyLMTLWIFEGPTWEI-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.10
Rot. Bonds7

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

3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655578) has the molecular formula C24H29Cl2NO4 and a molecular weight of 466.41 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655578
Molecular FormulaC24H29Cl2NO4
Molecular Weight466.41 g/mol
Exact Mass465.15
IUPAC Name3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl
InChIInChI=1S/C24H28ClNO4.ClH/c1-2-17-5-3-6-21(25)19(17)14-29-18-7-8-20-22(13-18)30-16-24(20)10-4-11-26(15-24)12-9-23(27)28;/h3,5-8,13H,2,4,9-12,14-16H2,1H3,(H,27,28);1H
InChIKeyLMTLWIFEGPTWEI-UHFFFAOYSA-N
XLogP5.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.10
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-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655578) is 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride is CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl.
What is the InChIKey of 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is LMTLWIFEGPTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4.ClH/c1-2-17-5-3-6-21(25)19(17)14-29-18-7-8-20-22(13-18)30-16-24(20)10-4-11-26(15-24)12-9-23(27)28;/h3,5-8,13H,2,4,9-12,14-16H2,1H3,(H,27,28);1H.
What are the key properties of 3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2-chloro-6-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 466.41 g/mol, XLogP of 5.10, 7 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-ethylphenyl)methoxy]spiro[2H-1-benzofuran-3,3'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).