methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate

C21H19F5O7 — CID 58701876

IUPACmethyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate
SMILESCCOC(OCC)c1cc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1[13C](=O)OC
InChIInChI=1S/C21H19F5O7/c1-4-30-21(31-5-2)12-8-10(6-7-11(12)20(28)29-3)32-9-13(27)33-19-17(25)15(23)14(22)16(24)18(19)26/h6-8,21H,4-5,9H2,1-3H3/i20+1
InChIKeyPYQLTEULJZPNQI-UUZXFVOJSA-N
MW479.36 g/mol
LogP4.22
Rot. Bonds10

About methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate

methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate (PubChem CID 58701876) has the molecular formula C21H19F5O7 and a molecular weight of 479.36 g/mol. Its IUPAC name is methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate
PubChem CID58701876
Molecular FormulaC21H19F5O7
Molecular Weight479.36 g/mol
Exact Mass479.11
IUPAC Namemethyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate
SMILESCCOC(OCC)c1cc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1[13C](=O)OC
InChIInChI=1S/C21H19F5O7/c1-4-30-21(31-5-2)12-8-10(6-7-11(12)20(28)29-3)32-9-13(27)33-19-17(25)15(23)14(22)16(24)18(19)26/h6-8,21H,4-5,9H2,1-3H3/i20+1
InChIKeyPYQLTEULJZPNQI-UUZXFVOJSA-N
XLogP4.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
methyl 5-ethoxy-2-fluoro-3-methylbenzoate
CID 164891519
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
methyl 2-[2-(4-phenylphenoxy)acetyl]oxybenzoate
CID 23011279
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate
CID 22666313

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate?
The IUPAC name of methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate (CID 58701876) is methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate.
What is the SMILES notation for methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate?
The canonical SMILES for methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate is CCOC(OCC)c1cc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1[13C](=O)OC.
What is the InChIKey of methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate?
The InChIKey is PYQLTEULJZPNQI-UUZXFVOJSA-N. The full InChI is InChI=1S/C21H19F5O7/c1-4-30-21(31-5-2)12-8-10(6-7-11(12)20(28)29-3)32-9-13(27)33-19-17(25)15(23)14(22)16(24)18(19)26/h6-8,21H,4-5,9H2,1-3H3/i20+1.
What are the key properties of methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate?
methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate has a molecular weight of 479.36 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate is sourced from PubChem (CID 58701876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).