2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid

C21H15F3O3 — CID 172648598

IUPAC2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H15F3O3/c22-21(23,24)16-9-10-18(20(25)26)19(12-16)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26)
InChIKeyVDKXIAHOLXITSK-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.65
Rot. Bonds5

About 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid

2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 172648598) has the molecular formula C21H15F3O3 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
PubChem CID172648598
Molecular FormulaC21H15F3O3
Molecular Weight372.34 g/mol
Exact Mass372.10
IUPAC Name2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H15F3O3/c22-21(23,24)16-9-10-18(20(25)26)19(12-16)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26)
InChIKeyVDKXIAHOLXITSK-UHFFFAOYSA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 171390969
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
CID 172637981
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid (CID 172648598) is 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1-c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is VDKXIAHOLXITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O3/c22-21(23,24)16-9-10-18(20(25)26)19(12-16)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,26).
What are the key properties of 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid?
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 372.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 172648598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).