2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid

C18H18O5 — CID 154194947

IUPAC2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
SMILESCCOC(=O)Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O5/c1-2-22-17(19)11-13-7-9-15(10-8-13)23-12-14-5-3-4-6-16(14)18(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyGYYAJOMOBXMMHA-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.07
Rot. Bonds7

About 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid

2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid (PubChem CID 154194947) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
PubChem CID154194947
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
SMILESCCOC(=O)Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H18O5/c1-2-22-17(19)11-13-7-9-15(10-8-13)23-12-14-5-3-4-6-16(14)18(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyGYYAJOMOBXMMHA-UHFFFAOYSA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
CID 67598632
ethyl 2-phenylacetate
CID 7590
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162
ethyl 2-phenylacetate;hydrate
CID 141257001
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
2-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 63577001

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid (CID 154194947) is 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid is CCOC(=O)Cc1ccc(OCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid?
The InChIKey is GYYAJOMOBXMMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-22-17(19)11-13-7-9-15(10-8-13)23-12-14-5-3-4-6-16(14)18(20)21/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid?
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 154194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).