3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C22H20ClFO3S — CID 85472979

IUPAC3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2sc(F)cc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H20ClFO3S/c1-13-14(2)19(9-5-15(13)6-10-22(25)26)27-12-20-18(11-21(24)28-20)16-3-7-17(23)8-4-16/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,25,26)
InChIKeyDLGLAVSTJTUGQT-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.42
Rot. Bonds7

About 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85472979) has the molecular formula C22H20ClFO3S and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85472979
Molecular FormulaC22H20ClFO3S
Molecular Weight418.92 g/mol
Exact Mass418.08
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2sc(F)cc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H20ClFO3S/c1-13-14(2)19(9-5-15(13)6-10-22(25)26)27-12-20-18(11-21(24)28-20)16-3-7-17(23)8-4-16/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,25,26)
InChIKeyDLGLAVSTJTUGQT-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85472979) is 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2sc(F)cc2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is DLGLAVSTJTUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO3S/c1-13-14(2)19(9-5-15(13)6-10-22(25)26)27-12-20-18(11-21(24)28-20)16-3-7-17(23)8-4-16/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 418.92 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85472979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).