methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate

C24H21Cl2FO4 — CID 155686191

IUPACmethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl2FO4/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)28)10-20-21(25)11-18(12-22(20)26)31-13-24(29)30-2/h3-9,11-12,14,28H,10,13H2,1-2H3
InChIKeyQWXFBIULRUOQGC-UHFFFAOYSA-N
MW463.33 g/mol
LogP6.13
Rot. Bonds7

About methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate (PubChem CID 155686191) has the molecular formula C24H21Cl2FO4 and a molecular weight of 463.33 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
PubChem CID155686191
Molecular FormulaC24H21Cl2FO4
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Namemethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl2FO4/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)28)10-20-21(25)11-18(12-22(20)26)31-13-24(29)30-2/h3-9,11-12,14,28H,10,13H2,1-2H3
InChIKeyQWXFBIULRUOQGC-UHFFFAOYSA-N
XLogP6.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
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
methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
CID 155686315
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
CID 139426706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate (CID 155686191) is methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The InChIKey is QWXFBIULRUOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FO4/c1-14(16-4-6-17(27)7-5-16)19-9-15(3-8-23(19)28)10-20-21(25)11-18(12-22(20)26)31-13-24(29)30-2/h3-9,11-12,14,28H,10,13H2,1-2H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate has a molecular weight of 463.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 155686191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).