3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid

C24H23F3O3S — CID 85471430

IUPAC3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
SMILESCc1sc(-c2ccccc2)c(COc2ccc(CCC(=O)O)c(C)c2C)c1C(F)(F)F
InChIInChI=1S/C24H23F3O3S/c1-14-15(2)20(11-9-17(14)10-12-21(28)29)30-13-19-22(24(25,26)27)16(3)31-23(19)18-7-5-4-6-8-18/h4-9,11H,10,12-13H2,1-3H3,(H,28,29)
InChIKeyRKXJITOXBUBWGL-UHFFFAOYSA-N
MW448.51 g/mol
LogP6.96
Rot. Bonds7

About 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid

3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 85471430) has the molecular formula C24H23F3O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
PubChem CID85471430
Molecular FormulaC24H23F3O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
SMILESCc1sc(-c2ccccc2)c(COc2ccc(CCC(=O)O)c(C)c2C)c1C(F)(F)F
InChIInChI=1S/C24H23F3O3S/c1-14-15(2)20(11-9-17(14)10-12-21(28)29)30-13-19-22(24(25,26)27)16(3)31-23(19)18-7-5-4-6-8-18/h4-9,11H,10,12-13H2,1-3H3,(H,28,29)
InChIKeyRKXJITOXBUBWGL-UHFFFAOYSA-N
XLogP6.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958
3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85472087
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418017
3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349
3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 156758434
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[2-[4-[[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]phenyl]propanoic acid
CID 174996470
3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417478
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid (CID 85471430) is 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid is Cc1sc(-c2ccccc2)c(COc2ccc(CCC(=O)O)c(C)c2C)c1C(F)(F)F.
What is the InChIKey of 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is RKXJITOXBUBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O3S/c1-14-15(2)20(11-9-17(14)10-12-21(28)29)30-13-19-22(24(25,26)27)16(3)31-23(19)18-7-5-4-6-8-18/h4-9,11H,10,12-13H2,1-3H3,(H,28,29).
What are the key properties of 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid?
3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 448.51 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 85471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).