2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

C22H16ClF3O3 — CID 163810081

IUPAC2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3O3/c23-18-11-9-16(10-12-18)21(20(27)28,14-15-5-2-1-3-6-15)29-19-8-4-7-17(13-19)22(24,25)26/h1-13H,14H2,(H,27,28)
InChIKeyNMLVYVIJMRQRJR-UHFFFAOYSA-N
MW420.81 g/mol
LogP5.96
Rot. Bonds6

About 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 163810081) has the molecular formula C22H16ClF3O3 and a molecular weight of 420.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID163810081
Molecular FormulaC22H16ClF3O3
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Name2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClF3O3/c23-18-11-9-16(10-12-18)21(20(27)28,14-15-5-2-1-3-6-15)29-19-8-4-7-17(13-19)22(24,25)26/h1-13H,14H2,(H,27,28)
InChIKeyNMLVYVIJMRQRJR-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-2-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 23047937
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
(2S)-2-methoxy-2-(3-methoxyphenyl)-3-phenylpropanoic acid
CID 150337252
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
N-(2-methyl-1-phenylpropan-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758798
1-chloro-4-(1,1-difluoro-2-phenylethyl)benzene
CID 12634147
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2,2-difluoro-2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3712977
2-phenoxy-2-phenylbutanoic acid
CID 20567350

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid (CID 163810081) is 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid is O=C(O)C(Cc1ccccc1)(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is NMLVYVIJMRQRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3O3/c23-18-11-9-16(10-12-18)21(20(27)28,14-15-5-2-1-3-6-15)29-19-8-4-7-17(13-19)22(24,25)26/h1-13H,14H2,(H,27,28).
What are the key properties of 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid?
2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 420.81 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 163810081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).