methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate

C20H15Cl3O4S — CID 155686186

IUPACmethyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(Cl)cs3)c2)c(Cl)c1
InChIInChI=1S/C20H15Cl3O4S/c1-26-20(25)9-27-13-7-16(22)14(17(23)8-13)4-11-2-3-18(24)15(5-11)19-6-12(21)10-28-19/h2-3,5-8,10,24H,4,9H2,1H3
InChIKeySRXVYEWSJMOQJA-UHFFFAOYSA-N
MW457.76 g/mol
LogP6.22
Rot. Bonds6

About methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate (PubChem CID 155686186) has the molecular formula C20H15Cl3O4S and a molecular weight of 457.76 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
PubChem CID155686186
Molecular FormulaC20H15Cl3O4S
Molecular Weight457.76 g/mol
Exact Mass455.98
IUPAC Namemethyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(Cl)cs3)c2)c(Cl)c1
InChIInChI=1S/C20H15Cl3O4S/c1-26-20(25)9-27-13-7-16(22)14(17(23)8-13)4-11-2-3-18(24)15(5-11)19-6-12(21)10-28-19/h2-3,5-8,10,24H,4,9H2,1H3
InChIKeySRXVYEWSJMOQJA-UHFFFAOYSA-N
XLogP6.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
CID 155686315
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
CID 158496199
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
CID 169189072
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
CID 160867262
ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
CID 169189120

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate (CID 155686186) is methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(Cl)cs3)c2)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate?
The InChIKey is SRXVYEWSJMOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3O4S/c1-26-20(25)9-27-13-7-16(22)14(17(23)8-13)4-11-2-3-18(24)15(5-11)19-6-12(21)10-28-19/h2-3,5-8,10,24H,4,9H2,1H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate has a molecular weight of 457.76 g/mol, XLogP of 6.22, 6 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-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 155686186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).