3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid

C26H20F3NO3 — CID 66914187

IUPAC3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H20F3NO3/c27-26(28,29)23-9-3-8-22-21(12-13-30-25(22)23)19-6-2-7-20(15-19)33-16-18-5-1-4-17(14-18)10-11-24(31)32/h1-9,12-15H,10-11,16H2,(H,31,32)
InChIKeyZFBJJVAGKDPAJD-UHFFFAOYSA-N
MW451.44 g/mol
LogP6.52
Rot. Bonds7

About 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid

3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 66914187) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
PubChem CID66914187
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H20F3NO3/c27-26(28,29)23-9-3-8-22-21(12-13-30-25(22)23)19-6-2-7-20(15-19)33-16-18-5-1-4-17(14-18)10-11-24(31)32/h1-9,12-15H,10-11,16H2,(H,31,32)
InChIKeyZFBJJVAGKDPAJD-UHFFFAOYSA-N
XLogP6.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
4-[3-[(3-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914046
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226322
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 25225379
methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
CID 91100952
6-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25224643
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid (CID 66914187) is 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is ZFBJJVAGKDPAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3/c27-26(28,29)23-9-3-8-22-21(12-13-30-25(22)23)19-6-2-7-20(15-19)33-16-18-5-1-4-17(14-18)10-11-24(31)32/h1-9,12-15H,10-11,16H2,(H,31,32).
What are the key properties of 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 451.44 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66914187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).