ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate

C24H22F2O4 — CID 23136301

IUPACethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)c(F)c1
InChIInChI=1S/C24H22F2O4/c1-2-28-24(27)13-7-17-6-12-23(22(26)15-17)29-16-18-4-3-5-21(14-18)30-20-10-8-19(25)9-11-20/h3-6,8-12,14-15H,2,7,13,16H2,1H3
InChIKeyOGMYWGIFAXADHG-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.83
Rot. Bonds9

About ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate

ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate (PubChem CID 23136301) has the molecular formula C24H22F2O4 and a molecular weight of 412.43 g/mol. Its IUPAC name is ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
PubChem CID23136301
Molecular FormulaC24H22F2O4
Molecular Weight412.43 g/mol
Exact Mass412.15
IUPAC Nameethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)c(F)c1
InChIInChI=1S/C24H22F2O4/c1-2-28-24(27)13-7-17-6-12-23(22(26)15-17)29-16-18-4-3-5-21(14-18)30-20-10-8-19(25)9-11-20/h3-6,8-12,14-15H,2,7,13,16H2,1H3
InChIKeyOGMYWGIFAXADHG-UHFFFAOYSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
4-[3-fluoro-4-[[3-(4-methoxyphenoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59760076
3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136440
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one
CID 59760129
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate (CID 23136301) is ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)c(F)c1.
What is the InChIKey of ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate?
The InChIKey is OGMYWGIFAXADHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O4/c1-2-28-24(27)13-7-17-6-12-23(22(26)15-17)29-16-18-4-3-5-21(14-18)30-20-10-8-19(25)9-11-20/h3-6,8-12,14-15H,2,7,13,16H2,1H3.
What are the key properties of ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate?
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate has a molecular weight of 412.43 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23136301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).