3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C25H23F3O2 — CID 69108842

IUPAC3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C)c1ccc(CC(C(=O)O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H23F3O2/c1-16(2)18-5-3-17(4-6-18)15-23(24(29)30)21-9-7-19(8-10-21)20-11-13-22(14-12-20)25(26,27)28/h3-14,16,23H,15H2,1-2H3,(H,29,30)
InChIKeyXUDBFDBXXRICKY-UHFFFAOYSA-N
MW412.45 g/mol
LogP6.91
Rot. Bonds6

About 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 69108842) has the molecular formula C25H23F3O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID69108842
Molecular FormulaC25H23F3O2
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C)c1ccc(CC(C(=O)O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H23F3O2/c1-16(2)18-5-3-17(4-6-18)15-23(24(29)30)21-9-7-19(8-10-21)20-11-13-22(14-12-20)25(26,27)28/h3-14,16,23H,15H2,1-2H3,(H,29,30)
InChIKeyXUDBFDBXXRICKY-UHFFFAOYSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
CID 87697048
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 69108842) is 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C)c1ccc(CC(C(=O)O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is XUDBFDBXXRICKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O2/c1-16(2)18-5-3-17(4-6-18)15-23(24(29)30)21-9-7-19(8-10-21)20-11-13-22(14-12-20)25(26,27)28/h3-14,16,23H,15H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 412.45 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 69108842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).