methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate

C22H26ClNO4 — CID 69048046

IUPACmethyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c1-26-22(25)13-15-24-14-3-2-4-18(24)16-27-19-9-11-21(12-10-19)28-20-7-5-17(23)6-8-20/h5-12,18H,2-4,13-16H2,1H3
InChIKeyJHTVTKZPTFNPEK-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.93
Rot. Bonds8

About methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate

methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate (PubChem CID 69048046) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
PubChem CID69048046
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Namemethyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c1-26-22(25)13-15-24-14-3-2-4-18(24)16-27-19-9-11-21(12-10-19)28-20-7-5-17(23)6-8-20/h5-12,18H,2-4,13-16H2,1H3
InChIKeyJHTVTKZPTFNPEK-UHFFFAOYSA-N
XLogP4.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
CID 68999316
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
CID 68999684
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
methyl 3-[(2R)-2-ethylpiperidin-1-yl]propanoate
CID 51697486
methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
CID 67626362
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
4-[[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900609
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate (CID 69048046) is methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate?
The InChIKey is JHTVTKZPTFNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-26-22(25)13-15-24-14-3-2-4-18(24)16-27-19-9-11-21(12-10-19)28-20-7-5-17(23)6-8-20/h5-12,18H,2-4,13-16H2,1H3.
What are the key properties of methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate?
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate has a molecular weight of 403.91 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 69048046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).