methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate

C22H19Cl2NO4 — CID 155686315

IUPACmethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccncc3)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO4/c1-28-22(27)13-29-17-11-19(23)18(20(24)12-17)10-15-2-3-21(26)16(9-15)8-14-4-6-25-7-5-14/h2-7,9,11-12,26H,8,10,13H2,1H3
InChIKeyLRJKWCCDYUBGJZ-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.83
Rot. Bonds7

About methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate (PubChem CID 155686315) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
PubChem CID155686315
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Namemethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccncc3)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO4/c1-28-22(27)13-29-17-11-19(23)18(20(24)12-17)10-15-2-3-21(26)16(9-15)8-14-4-6-25-7-5-14/h2-7,9,11-12,26H,8,10,13H2,1H3
InChIKeyLRJKWCCDYUBGJZ-UHFFFAOYSA-N
XLogP4.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
CID 160867262
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208
methyl 2-pyridin-4-yloxyacetate
CID 90026078
ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
CID 169189120
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate (CID 155686315) is methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccncc3)c2)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate?
The InChIKey is LRJKWCCDYUBGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-28-22(27)13-29-17-11-19(23)18(20(24)12-17)10-15-2-3-21(26)16(9-15)8-14-4-6-25-7-5-14/h2-7,9,11-12,26H,8,10,13H2,1H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate has a molecular weight of 432.30 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 155686315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).