2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid

C24H21F3O5 — CID 59219327

IUPAC2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(OCC(O)COc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3O5/c25-24(26,27)19-6-10-22(11-7-19)32-15-20(28)14-31-21-8-4-17(5-9-21)18-3-1-2-16(12-18)13-23(29)30/h1-12,20,28H,13-15H2,(H,29,30)
InChIKeyHFKOWCXKQGMIKI-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.82
Rot. Bonds9

About 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid

2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid (PubChem CID 59219327) has the molecular formula C24H21F3O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
PubChem CID59219327
Molecular FormulaC24H21F3O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccc(OCC(O)COc3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C24H21F3O5/c25-24(26,27)19-6-10-22(11-7-19)32-15-20(28)14-31-21-8-4-17(5-9-21)18-3-1-2-16(12-18)13-23(29)30/h1-12,20,28H,13-15H2,(H,29,30)
InChIKeyHFKOWCXKQGMIKI-UHFFFAOYSA-N
XLogP4.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 68634375
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59219072
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
1-[benzyl-[[3-[7-[2-(dibenzylamino)-1-hydroxyethyl]naphthalen-2-yl]phenyl]methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 134417557

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid (CID 59219327) is 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2ccc(OCC(O)COc3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid?
The InChIKey is HFKOWCXKQGMIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O5/c25-24(26,27)19-6-10-22(11-7-19)32-15-20(28)14-31-21-8-4-17(5-9-21)18-3-1-2-16(12-18)13-23(29)30/h1-12,20,28H,13-15H2,(H,29,30).
What are the key properties of 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid has a molecular weight of 446.42 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).