2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid

C24H15F9O5 — CID 44578543

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F9O5/c25-22(26,27)15-3-1-2-12(4-15)10-37-19-8-14(7-18(34)21(19)38-11-20(35)36)13-5-16(23(28,29)30)9-17(6-13)24(31,32)33/h1-9,34H,10-11H2,(H,35,36)
InChIKeyWUWPNZYYAGAJGY-UHFFFAOYSA-N
MW554.36 g/mol
LogP7.16
Rot. Bonds7

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid

2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid (PubChem CID 44578543) has the molecular formula C24H15F9O5 and a molecular weight of 554.36 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid
PubChem CID44578543
Molecular FormulaC24H15F9O5
Molecular Weight554.36 g/mol
Exact Mass554.08
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F9O5/c25-22(26,27)15-3-1-2-12(4-15)10-37-19-8-14(7-18(34)21(19)38-11-20(35)36)13-5-16(23(28,29)30)9-17(6-13)24(31,32)33/h1-9,34H,10-11H2,(H,35,36)
InChIKeyWUWPNZYYAGAJGY-UHFFFAOYSA-N
XLogP7.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.36
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3'-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin
CID 10336603
5-[2,2-Difluoro-1-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenol
CID 44192032
5,3'-Dihydroxy-7,4'-dimethoxy-4-phenylcoumarin
CID 14159730
4-(3-Hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one
CID 11565635
(E)-(S)-3-(4-{3-[3,5-bis-(2,2,2-trifluoro-ethoxy)-phenyl]-allyloxy}-phenyl)-2-ethoxy-propionic acid
CID 16747684
7,8-Dihydroxy-4-(3,4-dimethoxyphenyl)coumarin
CID 53233419
4-(3-Hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one
CID 53237659
5-[2,2-Difluoro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
CID 68331551
7,8-Dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155676685
Berbekorin A
CID 44605533
7,8-dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one
CID 5416664
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate
CID 131751038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid (CID 44578543) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid is O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is WUWPNZYYAGAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F9O5/c25-22(26,27)15-3-1-2-12(4-15)10-37-19-8-14(7-18(34)21(19)38-11-20(35)36)13-5-16(23(28,29)30)9-17(6-13)24(31,32)33/h1-9,34H,10-11H2,(H,35,36).
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid?
2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 554.36 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).