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

C23H21NO4S — CID 22010244

IUPAC4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIInChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)
InChIKeyARDXPWJWTGZJGO-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.49
Rot. Bonds9

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

4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 22010244) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID22010244
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIInChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)
InChIKeyARDXPWJWTGZJGO-UHFFFAOYSA-N
XLogP5.49
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiophen-2-yl)-3-methylphenyl)propanoic acid
CID 11632823
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-phenyl-acetic acid
CID 9863916
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-(2-fluoro-phenyl)-acetic acid
CID 9886303
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-(2-trifluoromethyl-phenyl)-acetic acid
CID 9910709
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-o-tolyl-acetic acid
CID 9951753
(R)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 9953204
(S)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10669120
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
3-Cyano-3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137644989
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10406285

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 22010244) is 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N.
What is the InChIKey of 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is ARDXPWJWTGZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26).
What are the key properties of 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 407.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 22010244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).