2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid

C20H16Cl2O4S — CID 155686165

IUPAC2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccs3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2O4S/c21-17-9-14(26-11-20(24)25)10-18(22)16(17)7-12-3-4-19(23)13(6-12)8-15-2-1-5-27-15/h1-6,9-10,23H,7-8,11H2,(H,24,25)
InChIKeyUWMQLJQCHLXJHF-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.41
Rot. Bonds7

About 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid (PubChem CID 155686165) has the molecular formula C20H16Cl2O4S and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
PubChem CID155686165
Molecular FormulaC20H16Cl2O4S
Molecular Weight423.32 g/mol
Exact Mass422.01
IUPAC Name2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccs3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2O4S/c21-17-9-14(26-11-20(24)25)10-18(22)16(17)7-12-3-4-19(23)13(6-12)8-15-2-1-5-27-15/h1-6,9-10,23H,7-8,11H2,(H,24,25)
InChIKeyUWMQLJQCHLXJHF-UHFFFAOYSA-N
XLogP5.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686174
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169318833
2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
CID 169189011
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
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
3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenol
CID 68531408

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid (CID 155686165) is 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3cccs3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid?
The InChIKey is UWMQLJQCHLXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4S/c21-17-9-14(26-11-20(24)25)10-18(22)16(17)7-12-3-4-19(23)13(6-12)8-15-2-1-5-27-15/h1-6,9-10,23H,7-8,11H2,(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid has a molecular weight of 423.32 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).