2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid

C21H14Cl2F2O5 — CID 23648112

IUPAC2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2F2O5/c22-16-6-11(8-19(27)28)7-17(23)20(16)29-14-4-5-18(26)15(10-14)12-2-1-3-13(9-12)30-21(24)25/h1-7,9-10,21,26H,8H2,(H,27,28)
InChIKeyLLOQXWVSGHOFBE-UHFFFAOYSA-N
MW455.24 g/mol
LogP6.39
Rot. Bonds7

About 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 23648112) has the molecular formula C21H14Cl2F2O5 and a molecular weight of 455.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID23648112
Molecular FormulaC21H14Cl2F2O5
Molecular Weight455.24 g/mol
Exact Mass454.02
IUPAC Name2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2F2O5/c22-16-6-11(8-19(27)28)7-17(23)20(16)29-14-4-5-18(26)15(10-14)12-2-1-3-13(9-12)30-21(24)25/h1-7,9-10,21,26H,8H2,(H,27,28)
InChIKeyLLOQXWVSGHOFBE-UHFFFAOYSA-N
XLogP6.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.24
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid with MolForge

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Related Compounds

KB-141
CID 9863447
3-{3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}propanoic acid
CID 10904700
2-{3,5-Dichloro-4-[3-(3-ethylphenyl)-4-hydroxyphenoxy]phenyl}acetic acid
CID 23648101
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648107
3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]benzoic acid
CID 9862799
2-[3,5-Dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]acetic acid
CID 23648105
2-(3,5-Dichloro-4-{4-hydroxy-3-[2-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648106
2-(3,5-Dichloro-4-{4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648108
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(propan-2-yl)phenyl]phenoxy}phenyl)acetic acid
CID 23648109
2-{3,5-Dichloro-4-[4-hydroxy-3-(3-phenylphenyl)phenoxy]phenyl}acetic acid
CID 23648110
2-{3,5-Dichloro-4-[4-hydroxy-3-(3-methoxyphenyl)phenoxy]phenyl}acetic acid
CID 23648111
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(trifluoromethoxy)phenyl]phenoxy}phenyl)acetic acid
CID 23648113

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid (CID 23648112) is 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is LLOQXWVSGHOFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2O5/c22-16-6-11(8-19(27)28)7-17(23)20(16)29-14-4-5-18(26)15(10-14)12-2-1-3-13(9-12)30-21(24)25/h1-7,9-10,21,26H,8H2,(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 455.24 g/mol, XLogP of 6.39, 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-[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).