ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate

C26H25F3O5S — CID 23204291

IUPACethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F)c1ccccc1C
InChIInChI=1S/C26H25F3O5S/c1-3-32-24(30)11-10-22(20-7-5-4-6-17(20)2)34-23-14-19(33-15-18-12-13-35-16-18)8-9-21(23)25(31)26(27,28)29/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3
InChIKeyLDERNLBNIFYSLY-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.84
Rot. Bonds11

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

ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate (PubChem CID 23204291) has the molecular formula C26H25F3O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate
PubChem CID23204291
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Nameethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F)c1ccccc1C
InChIInChI=1S/C26H25F3O5S/c1-3-32-24(30)11-10-22(20-7-5-4-6-17(20)2)34-23-14-19(33-15-18-12-13-35-16-18)8-9-21(23)25(31)26(27,28)29/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3
InChIKeyLDERNLBNIFYSLY-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
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
[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
4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1324553
(Z)-2-((3-methylthiophen-2-yl)methylene)-6-(2-oxo-2-phenylethoxy)benzofuran-3(2H)-one
CID 2024877
7-methoxy-3-(2-thienylmethylene)-2,3-dihydro-4H-chromen-4-one
CID 2295386
4-[3-(Thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10571971
Ethyl 2-fluoro-4-(4-oxo-2-thiophen-3-ylchromen-6-yl)benzoate
CID 44202180
2-(3-Carboxy-1-o-tolyl-propoxy)-4-(thiophen-3-ylmethoxy)-benzoic acid
CID 44325305
4-(3E-{2-Methoxy-4-[2-(2-methoxy-ethoxy)-ethoxy]-5-thiophen-2-yl-phenyl}-acryloyl)-benzoic acid
CID 10128043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate (CID 23204291) is ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate is CCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(=O)C(F)(F)F)c1ccccc1C.
What is the InChIKey of ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate?
The InChIKey is LDERNLBNIFYSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5S/c1-3-32-24(30)11-10-22(20-7-5-4-6-17(20)2)34-23-14-19(33-15-18-12-13-35-16-18)8-9-21(23)25(31)26(27,28)29/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3.
What are the key properties of ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate?
ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate has a molecular weight of 506.54 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate is sourced from PubChem (CID 23204291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).