methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate

C22H26ClNO4 — CID 68999256

IUPACmethyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c1-26-22(25)5-3-15-24-14-2-4-18(24)16-27-19-10-12-21(13-11-19)28-20-8-6-17(23)7-9-20/h6-13,18H,2-5,14-16H2,1H3
InChIKeyGHMOCJYRMBLHLZ-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.93
Rot. Bonds9

About methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate

methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate (PubChem CID 68999256) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
PubChem CID68999256
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Namemethyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c1-26-22(25)5-3-15-24-14-2-4-18(24)16-27-19-10-12-21(13-11-19)28-20-8-6-17(23)7-9-20/h6-13,18H,2-5,14-16H2,1H3
InChIKeyGHMOCJYRMBLHLZ-UHFFFAOYSA-N
XLogP4.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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

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Related Compounds

methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
CID 68999316
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
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;4-methylbenzenesulfonic acid
CID 71738348
tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
CID 68999684
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 162316515
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate
CID 69004125
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate (CID 68999256) is methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate is COC(=O)CCCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate?
The InChIKey is GHMOCJYRMBLHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-26-22(25)5-3-15-24-14-2-4-18(24)16-27-19-10-12-21(13-11-19)28-20-8-6-17(23)7-9-20/h6-13,18H,2-5,14-16H2,1H3.
What are the key properties of methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate?
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate has a molecular weight of 403.91 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 68999256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).