ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate

C24H21ClF2O4 — CID 23136377

IUPACethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccc(Cl)cc3)c2)c(F)c1
InChIInChI=1S/C24H21ClF2O4/c1-2-29-23(28)11-6-16-13-21(26)24(22(27)14-16)30-15-17-4-3-5-20(12-17)31-19-9-7-18(25)8-10-19/h3-5,7-10,12-14H,2,6,11,15H2,1H3
InChIKeyWCBPUYALGXAPMY-UHFFFAOYSA-N
MW446.88 g/mol
LogP6.49
Rot. Bonds9

About ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate

ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate (PubChem CID 23136377) has the molecular formula C24H21ClF2O4 and a molecular weight of 446.88 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
PubChem CID23136377
Molecular FormulaC24H21ClF2O4
Molecular Weight446.88 g/mol
Exact Mass446.11
IUPAC Nameethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccc(Cl)cc3)c2)c(F)c1
InChIInChI=1S/C24H21ClF2O4/c1-2-29-23(28)11-6-16-13-21(26)24(22(27)14-16)30-15-17-4-3-5-20(12-17)31-19-9-7-18(25)8-10-19/h3-5,7-10,12-14H,2,6,11,15H2,1H3
InChIKeyWCBPUYALGXAPMY-UHFFFAOYSA-N
XLogP6.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.88
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418275
ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90405892
ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418017
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
4-[3-fluoro-4-[[3-(4-methoxyphenoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59760076
ethyl 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoate
CID 23136526
ethyl 3-[4-[[2-(4-ethylphenyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418449

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate (CID 23136377) is ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccc(Cl)cc3)c2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate?
The InChIKey is WCBPUYALGXAPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2O4/c1-2-29-23(28)11-6-16-13-21(26)24(22(27)14-16)30-15-17-4-3-5-20(12-17)31-19-9-7-18(25)8-10-19/h3-5,7-10,12-14H,2,6,11,15H2,1H3.
What are the key properties of ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate?
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 446.88 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 23136377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).