methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate

C21H24ClNO4 — CID 69004125

IUPACmethyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCC(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H24ClNO4/c1-25-21(24)3-2-13-23-14-12-20(15-23)27-19-10-8-18(9-11-19)26-17-6-4-16(22)5-7-17/h4-11,20H,2-3,12-15H2,1H3
InChIKeyQIFJCZHLJZTGFQ-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.54
Rot. Bonds8

About methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate

methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate (PubChem CID 69004125) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate
PubChem CID69004125
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namemethyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCC(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H24ClNO4/c1-25-21(24)3-2-13-23-14-12-20(15-23)27-19-10-8-18(9-11-19)26-17-6-4-16(22)5-7-17/h4-11,20H,2-3,12-15H2,1H3
InChIKeyQIFJCZHLJZTGFQ-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxybenzoyl chloride
CID 134520891
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
4-(4-chlorophenoxy)-1-ethylpiperidine;ethane
CID 143698369
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187
1-(3,4-difluorophenyl)-3-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]propyl]urea
CID 11696845
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
(3S)-3-[4-(chloromethyl)phenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 154703687
methyl 2-[4-(4-formylphenoxy)piperidin-1-yl]acetate
CID 176886515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate (CID 69004125) is methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate is COC(=O)CCCN1CCC(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate?
The InChIKey is QIFJCZHLJZTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-25-21(24)3-2-13-23-14-12-20(15-23)27-19-10-8-18(9-11-19)26-17-6-4-16(22)5-7-17/h4-11,20H,2-3,12-15H2,1H3.
What are the key properties of methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate?
methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate has a molecular weight of 389.88 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(4-chlorophenoxy)phenoxy]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 69004125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).