2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride

C24H31Cl2NO3 — CID 70366433

IUPAC2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-3-8-23(24(27)28)26-15-13-21(14-16-26)29-17-19-6-4-5-7-22(19)18-9-11-20(25)12-10-18;/h4-7,9-12,21,23H,2-3,8,13-17H2,1H3,(H,27,28);1H
InChIKeyPZVMJFLZZQDLAT-UHFFFAOYSA-N
MW452.42 g/mol
LogP6.05
Rot. Bonds9

About 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride (PubChem CID 70366433) has the molecular formula C24H31Cl2NO3 and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
PubChem CID70366433
Molecular FormulaC24H31Cl2NO3
Molecular Weight452.42 g/mol
Exact Mass451.17
IUPAC Name2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
SMILESCCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-3-8-23(24(27)28)26-15-13-21(14-16-26)29-17-19-6-4-5-7-22(19)18-9-11-20(25)12-10-18;/h4-7,9-12,21,23H,2-3,8,13-17H2,1H3,(H,27,28);1H
InChIKeyPZVMJFLZZQDLAT-UHFFFAOYSA-N
XLogP6.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride (CID 70366433) is 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride is CCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
The InChIKey is PZVMJFLZZQDLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3.ClH/c1-2-3-8-23(24(27)28)26-15-13-21(14-16-26)29-17-19-6-4-5-7-22(19)18-9-11-20(25)12-10-18;/h4-7,9-12,21,23H,2-3,8,13-17H2,1H3,(H,27,28);1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride?
2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride has a molecular weight of 452.42 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)phenyl]methoxy]piperidin-1-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 70366433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).