3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C25H24F5NO3S — CID 90417528

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C25H24F5NO3S/c1-4-16-5-7-18(8-6-16)22-19(23(35-31-22)24(26,27)25(28,29)30)13-34-20-11-9-17(10-12-21(32)33)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,32,33)
InChIKeyNPNIGANFKCIYQA-UHFFFAOYSA-N
MW513.53 g/mol
LogP7.24
Rot. Bonds9

About 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417528) has the molecular formula C25H24F5NO3S and a molecular weight of 513.53 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417528
Molecular FormulaC25H24F5NO3S
Molecular Weight513.53 g/mol
Exact Mass513.14
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C25H24F5NO3S/c1-4-16-5-7-18(8-6-16)22-19(23(35-31-22)24(26,27)25(28,29)30)13-34-20-11-9-17(10-12-21(32)33)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,32,33)
InChIKeyNPNIGANFKCIYQA-UHFFFAOYSA-N
XLogP7.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417528) is 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is NPNIGANFKCIYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5NO3S/c1-4-16-5-7-18(8-6-16)22-19(23(35-31-22)24(26,27)25(28,29)30)13-34-20-11-9-17(10-12-21(32)33)14(2)15(20)3/h5-9,11H,4,10,12-13H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 513.53 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).