ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate

C26H27FO3 — CID 51349730

IUPACethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)cc1F
InChIInChI=1S/C26H27FO3/c1-4-29-25(28)14-12-21-11-13-23(16-24(21)27)30-17-20-9-6-10-22(15-20)26-18(2)7-5-8-19(26)3/h5-11,13,15-16H,4,12,14,17H2,1-3H3
InChIKeyKRZTWRMRSNVGLN-UHFFFAOYSA-N
MW406.50 g/mol
LogP6.18
Rot. Bonds8

About ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 51349730) has the molecular formula C26H27FO3 and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
PubChem CID51349730
Molecular FormulaC26H27FO3
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Nameethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)cc1F
InChIInChI=1S/C26H27FO3/c1-4-29-25(28)14-12-21-11-13-23(16-24(21)27)30-17-20-9-6-10-22(15-20)26-18(2)7-5-8-19(26)3/h5-11,13,15-16H,4,12,14,17H2,1-3H3
InChIKeyKRZTWRMRSNVGLN-UHFFFAOYSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903120
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
ethyl 3-[2-ethoxy-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]propanoate
CID 68883694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate (CID 51349730) is ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
The InChIKey is KRZTWRMRSNVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO3/c1-4-29-25(28)14-12-21-11-13-23(16-24(21)27)30-17-20-9-6-10-22(15-20)26-18(2)7-5-8-19(26)3/h5-11,13,15-16H,4,12,14,17H2,1-3H3.
What are the key properties of ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 406.50 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 51349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).