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

C24H21F3O5S — CID 22010273

IUPAC4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C24H21F3O5S/c1-15-4-2-3-5-18(15)20(8-9-22(28)29)32-21-12-17(31-13-16-10-11-33-14-16)6-7-19(21)23(30)24(25,26)27/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,28,29)
InChIKeyFAQHBIRRGZNRJI-UHFFFAOYSA-N
MW478.49 g/mol
LogP6.37
Rot. Bonds10

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

4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid (PubChem CID 22010273) has the molecular formula C24H21F3O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid
PubChem CID22010273
Molecular FormulaC24H21F3O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C24H21F3O5S/c1-15-4-2-3-5-18(15)20(8-9-22(28)29)32-21-12-17(31-13-16-10-11-33-14-16)6-7-19(21)23(30)24(25,26)27/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,28,29)
InChIKeyFAQHBIRRGZNRJI-UHFFFAOYSA-N
XLogP6.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid with MolForge

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Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
(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-Carbamoyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10693679
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
4-[2-Cyano-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010244
[3-(4-Methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 992371
2-Thiophenecarboxylic acid [3-(3,5-dimethylphenoxy)-4-oxo-1-benzopyran-7-yl] ester
CID 1181202
(Z)-2-((3-methylthiophen-2-yl)methylene)-6-(2-oxo-2-phenylethoxy)benzofuran-3(2H)-one
CID 2024877
(3R,4S)-4-{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propylsulfanyl]-phenyl}-4-hydroxy-3-methyl-butyric acid
CID 6917955
4-[3-(Thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10571971
sodium (3S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate
CID 44286705

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid?
The IUPAC name of 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid (CID 22010273) is 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid?
The canonical SMILES for 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F.
What is the InChIKey of 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid?
The InChIKey is FAQHBIRRGZNRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O5S/c1-15-4-2-3-5-18(15)20(8-9-22(28)29)32-21-12-17(31-13-16-10-11-33-14-16)6-7-19(21)23(30)24(25,26)27/h2-7,10-12,14,20H,8-9,13H2,1H3,(H,28,29).
What are the key properties of 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid?
4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid has a molecular weight of 478.49 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid is sourced from PubChem (CID 22010273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).