4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C23H20FNO4S — CID 22010185

IUPAC4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)cc(F)c1C#N
InChIInChI=1S/C23H20FNO4S/c1-15-4-2-3-5-18(15)21(6-7-23(26)27)29-22-11-17(10-20(24)19(22)12-25)28-13-16-8-9-30-14-16/h2-5,8-11,14,21H,6-7,13H2,1H3,(H,26,27)
InChIKeyXJJPUIADGXKSHJ-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.63
Rot. Bonds9

About 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 22010185) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID22010185
Molecular FormulaC23H20FNO4S
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)cc(F)c1C#N
InChIInChI=1S/C23H20FNO4S/c1-15-4-2-3-5-18(15)21(6-7-23(26)27)29-22-11-17(10-20(24)19(22)12-25)28-13-16-8-9-30-14-16/h2-5,8-11,14,21H,6-7,13H2,1H3,(H,26,27)
InChIKeyXJJPUIADGXKSHJ-UHFFFAOYSA-N
XLogP5.63
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 22010185) is 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)cc(F)c1C#N.
What is the InChIKey of 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is XJJPUIADGXKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-15-4-2-3-5-18(15)21(6-7-23(26)27)29-22-11-17(10-20(24)19(22)12-25)28-13-16-8-9-30-14-16/h2-5,8-11,14,21H,6-7,13H2,1H3,(H,26,27).
What are the key properties of 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 425.48 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 22010185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).