methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate

C17H14ClFO5 — CID 86890069

IUPACmethyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFO5/c1-10-3-6-15(12(7-10)17(21)22-2)24-16(20)9-23-11-4-5-14(19)13(18)8-11/h3-8H,9H2,1-2H3
InChIKeyQEOIWJPQQQKTBN-UHFFFAOYSA-N
MW352.75 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate

methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate (PubChem CID 86890069) has the molecular formula C17H14ClFO5 and a molecular weight of 352.75 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
PubChem CID86890069
Molecular FormulaC17H14ClFO5
Molecular Weight352.75 g/mol
Exact Mass352.05
IUPAC Namemethyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFO5/c1-10-3-6-15(12(7-10)17(21)22-2)24-16(20)9-23-11-4-5-14(19)13(18)8-11/h3-8H,9H2,1-2H3
InChIKeyQEOIWJPQQQKTBN-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
N-(2-amino-4-methylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 63880194
N-(2-bromo-4-methylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 7751301
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
N-(2-chloro-4,6-dimethylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 2534815
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
CID 86890072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate (CID 86890069) is methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate is COC(=O)c1cc(C)ccc1OC(=O)COc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate?
The InChIKey is QEOIWJPQQQKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO5/c1-10-3-6-15(12(7-10)17(21)22-2)24-16(20)9-23-11-4-5-14(19)13(18)8-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate?
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate has a molecular weight of 352.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate is sourced from PubChem (CID 86890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).