ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate

C19H22F2N2O3S — CID 90118452

IUPACethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2ccnc(SC(C)C)n2)c(F)c1
InChIInChI=1S/C19H22F2N2O3S/c1-4-25-17(24)6-5-13-9-15(20)18(16(21)10-13)26-11-14-7-8-22-19(23-14)27-12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyGNMVWDOHLYYRMN-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.33
Rot. Bonds9

About ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate

ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 90118452) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate
PubChem CID90118452
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Nameethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2ccnc(SC(C)C)n2)c(F)c1
InChIInChI=1S/C19H22F2N2O3S/c1-4-25-17(24)6-5-13-9-15(20)18(16(21)10-13)26-11-14-7-8-22-19(23-14)27-12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyGNMVWDOHLYYRMN-UHFFFAOYSA-N
XLogP4.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
ethyl 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoate
CID 23136526
ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418275
ethyl 3-[4-[[2-(4-ethylphenyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418449
ethyl 3-[3,5-difluoro-4-[[5-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
CID 90418425
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90405892
ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate
CID 68794275
ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418017
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate (CID 90118452) is ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2ccnc(SC(C)C)n2)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is GNMVWDOHLYYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c1-4-25-17(24)6-5-13-9-15(20)18(16(21)10-13)26-11-14-7-8-22-19(23-14)27-12(2)3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 396.46 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 90118452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).