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

C21H13Cl2F3O4 — CID 23648107

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl2F3O4/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-14-4-5-18(27)15(10-14)12-2-1-3-13(9-12)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
InChIKeyOMBBTXTWYKXWOJ-UHFFFAOYSA-N
MW457.23 g/mol
LogP6.80
Rot. Bonds5

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

2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid (PubChem CID 23648107) has the molecular formula C21H13Cl2F3O4 and a molecular weight of 457.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
PubChem CID23648107
Molecular FormulaC21H13Cl2F3O4
Molecular Weight457.23 g/mol
Exact Mass456.01
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl2F3O4/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-14-4-5-18(27)15(10-14)12-2-1-3-13(9-12)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29)
InChIKeyOMBBTXTWYKXWOJ-UHFFFAOYSA-N
XLogP6.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.23
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-{3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy}phenyl)acetic acid
CID 23648112
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-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid (CID 23648107) is 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
The InChIKey is OMBBTXTWYKXWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3O4/c22-16-6-11(8-19(28)29)7-17(23)20(16)30-14-4-5-18(27)15(10-14)12-2-1-3-13(9-12)21(24,25)26/h1-7,9-10,27H,8H2,(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid has a molecular weight of 457.23 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).