3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C22H22FNO3S — CID 118533537

IUPAC3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)COc1cc(F)cc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C22H22FNO3S/c1-14(2)13-27-19-10-17(9-18(23)11-19)15-4-3-5-16(8-15)20(12-21(25)26)22-24-6-7-28-22/h3-11,14,20H,12-13H2,1-2H3,(H,25,26)
InChIKeyHYURQHQFDOOKQA-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.59
Rot. Bonds8

About 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533537) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID118533537
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)COc1cc(F)cc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C22H22FNO3S/c1-14(2)13-27-19-10-17(9-18(23)11-19)15-4-3-5-16(8-15)20(12-21(25)26)22-24-6-7-28-22/h3-11,14,20H,12-13H2,1-2H3,(H,25,26)
InChIKeyHYURQHQFDOOKQA-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 118533537) is 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC(C)COc1cc(F)cc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1.
What is the InChIKey of 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is HYURQHQFDOOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-14(2)13-27-19-10-17(9-18(23)11-19)15-4-3-5-16(8-15)20(12-21(25)26)22-24-6-7-28-22/h3-11,14,20H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).