2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C22H15Cl2F3O5 — CID 155686240

IUPAC2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3F)c2)c(Cl)c1
InChIInChI=1S/C22H15Cl2F3O5/c23-16-8-12(31-10-20(29)30)9-17(24)15(16)7-11-4-5-18(28)14(6-11)13-2-1-3-19(21(13)25)32-22(26)27/h1-6,8-9,22,28H,7,10H2,(H,29,30)
InChIKeyUUBJPPGIRAWDAK-UHFFFAOYSA-N
MW487.26 g/mol
LogP6.16
Rot. Bonds8

About 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686240) has the molecular formula C22H15Cl2F3O5 and a molecular weight of 487.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686240
Molecular FormulaC22H15Cl2F3O5
Molecular Weight487.26 g/mol
Exact Mass486.02
IUPAC Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3F)c2)c(Cl)c1
InChIInChI=1S/C22H15Cl2F3O5/c23-16-8-12(31-10-20(29)30)9-17(24)15(16)7-11-4-5-18(28)14(6-11)13-2-1-3-19(21(13)25)32-22(26)27/h1-6,8-9,22,28H,7,10H2,(H,29,30)
InChIKeyUUBJPPGIRAWDAK-UHFFFAOYSA-N
XLogP6.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.26
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
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-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
CID 169189105
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
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-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686174
(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
CID 169189072
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686240) is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3F)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is UUBJPPGIRAWDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3O5/c23-16-8-12(31-10-20(29)30)9-17(24)15(16)7-11-4-5-18(28)14(6-11)13-2-1-3-19(21(13)25)32-22(26)27/h1-6,8-9,22,28H,7,10H2,(H,29,30).
What are the key properties of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 487.26 g/mol, XLogP of 6.16, 8 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-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).