ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate

C22H24FNO6 — CID 100779783

IUPACethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccccc3F)OC2)cc1
InChIInChI=1S/C22H24FNO6/c1-3-27-19(25)12-28-16-10-8-15(9-11-16)24-21(26)22(2)13-29-20(30-14-22)17-6-4-5-7-18(17)23/h4-11,20H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyYUMJKSGVCADRPM-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.46
Rot. Bonds7

About ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate

ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate (PubChem CID 100779783) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate
PubChem CID100779783
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Nameethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccccc3F)OC2)cc1
InChIInChI=1S/C22H24FNO6/c1-3-27-19(25)12-28-16-10-8-15(9-11-16)24-21(26)22(2)13-29-20(30-14-22)17-6-4-5-7-18(17)23/h4-11,20H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyYUMJKSGVCADRPM-UHFFFAOYSA-N
XLogP3.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779634
2-(2-fluorophenyl)-5-methyl-N-[4-(2-methylpropoxy)naphthalen-1-yl]-1,3-dioxane-5-carboxamide
CID 100779818
N-(4-ethoxyphenyl)-5-methyl-2-oxo-1,3-dioxane-5-carboxamide
CID 100778858
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
CID 100780814
ethyl 2-[4-[[1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
CID 100780878
ethyl 2-[4-[[(6S)-2,6-dimethyl-1,1-dioxothiazinane-6-carbonyl]amino]phenoxy]acetate
CID 100783994
ethyl 2-[4-[[(5S)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carbonyl]amino]phenoxy]acetate
CID 100783577
N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779916
ethyl 2-[4-amino-3-(1,3-dioxolan-2-yl)phenoxy]acetate
CID 10611863
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
ethyl 2-[4-(2,2-diphenylpropanoylamino)phenoxy]acetate
CID 100781586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate (CID 100779783) is ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccccc3F)OC2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate?
The InChIKey is YUMJKSGVCADRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-3-27-19(25)12-28-16-10-8-15(9-11-16)24-21(26)22(2)13-29-20(30-14-22)17-6-4-5-7-18(17)23/h4-11,20H,3,12-14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate?
ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate has a molecular weight of 417.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 100779783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).