ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate

C20H21FO5 — CID 21269162

IUPACethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
SMILESCCOC(=O)Cc1ccc(OCc2ccc(F)cc2C(=O)OCC)cc1
InChIInChI=1S/C20H21FO5/c1-3-24-19(22)11-14-5-9-17(10-6-14)26-13-15-7-8-16(21)12-18(15)20(23)25-4-2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyUJDYLDNEFMSUBJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.69
Rot. Bonds8

About ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate

ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate (PubChem CID 21269162) has the molecular formula C20H21FO5 and a molecular weight of 360.38 g/mol. Its IUPAC name is ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
PubChem CID21269162
Molecular FormulaC20H21FO5
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Nameethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
SMILESCCOC(=O)Cc1ccc(OCc2ccc(F)cc2C(=O)OCC)cc1
InChIInChI=1S/C20H21FO5/c1-3-24-19(22)11-14-5-9-17(10-6-14)26-13-15-7-8-16(21)12-18(15)20(23)25-4-2/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyUJDYLDNEFMSUBJ-UHFFFAOYSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate
CID 54147311
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
5-fluoro-2-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 63291162
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
ethyl 2-[4-[(2-methoxypyrimidin-5-yl)methoxy]phenyl]acetate
CID 166383835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate?
The IUPAC name of ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate (CID 21269162) is ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate?
The canonical SMILES for ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate is CCOC(=O)Cc1ccc(OCc2ccc(F)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate?
The InChIKey is UJDYLDNEFMSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO5/c1-3-24-19(22)11-14-5-9-17(10-6-14)26-13-15-7-8-16(21)12-18(15)20(23)25-4-2/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate?
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate has a molecular weight of 360.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate is sourced from PubChem (CID 21269162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).