2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone

C21H18O3S — CID 7604377

IUPAC2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(C)s1
InChIInChI=1S/C21H18O3S/c1-14-12-19(15(2)25-14)20(22)13-24-18-10-8-17(9-11-18)21(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyYKPKLEFYSGALHT-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.86
Rot. Bonds6

About 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone

2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 7604377) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID7604377
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(C)s1
InChIInChI=1S/C21H18O3S/c1-14-12-19(15(2)25-14)20(22)13-24-18-10-8-17(9-11-18)21(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyYKPKLEFYSGALHT-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612546
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594
2-(3,5-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612324
2-(4-butan-2-ylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 107666360
2-(4-benzoylphenoxy)-1-(2-fluorophenyl)ethanone
CID 7717893
2-(3-chlorophenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662425
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethoxy]benzamide
CID 43231129
1-(2,5-dimethylthiophen-3-yl)-2-[3-(methoxymethyl)phenoxy]ethanone
CID 63986786
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-(2-bromo-4-methoxyphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 104708049
[4-(2,5-dimethylthiophen-3-yl)phenyl]-phenylmethanone
CID 102480096
2-(2,4-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612483

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 7604377) is 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone is Cc1cc(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(C)s1.
What is the InChIKey of 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is YKPKLEFYSGALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-14-12-19(15(2)25-14)20(22)13-24-18-10-8-17(9-11-18)21(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 350.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 7604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).