ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate

C20H22F2O3 — CID 57470613

IUPACethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(F)c(F)c(OCc2ccccc2)c1
InChIInChI=1S/C20H22F2O3/c1-4-24-19(23)20(2,3)12-15-10-16(21)18(22)17(11-15)25-13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3
InChIKeySRIWKBPSYBGQSX-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.68
Rot. Bonds7

About ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate

ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate (PubChem CID 57470613) has the molecular formula C20H22F2O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate
PubChem CID57470613
Molecular FormulaC20H22F2O3
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Nameethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc(F)c(F)c(OCc2ccccc2)c1
InChIInChI=1S/C20H22F2O3/c1-4-24-19(23)20(2,3)12-15-10-16(21)18(22)17(11-15)25-13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3
InChIKeySRIWKBPSYBGQSX-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-(2-phenylmethoxyphenyl)propanoate
CID 5027980
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
3,4-difluoro-N,N-dimethyl-5-phenylmethoxyaniline
CID 71507610
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate (CID 57470613) is ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1cc(F)c(F)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is SRIWKBPSYBGQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3/c1-4-24-19(23)20(2,3)12-15-10-16(21)18(22)17(11-15)25-13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate?
ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 348.39 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluoro-5-phenylmethoxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 57470613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).