methyl 5-ethoxy-2-fluoro-3-methylbenzoate

C11H13FO3 — CID 164891519

IUPACmethyl 5-ethoxy-2-fluoro-3-methylbenzoate
SMILESCCOc1cc(C)c(F)c(C(=O)OC)c1
InChIInChI=1S/C11H13FO3/c1-4-15-8-5-7(2)10(12)9(6-8)11(13)14-3/h5-6H,4H2,1-3H3
InChIKeyNJDKGNOQLXHVOW-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.32
Rot. Bonds3

About methyl 5-ethoxy-2-fluoro-3-methylbenzoate

methyl 5-ethoxy-2-fluoro-3-methylbenzoate (PubChem CID 164891519) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl 5-ethoxy-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-ethoxy-2-fluoro-3-methylbenzoate
PubChem CID164891519
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Namemethyl 5-ethoxy-2-fluoro-3-methylbenzoate
SMILESCCOc1cc(C)c(F)c(C(=O)OC)c1
InChIInChI=1S/C11H13FO3/c1-4-15-8-5-7(2)10(12)9(6-8)11(13)14-3/h5-6H,4H2,1-3H3
InChIKeyNJDKGNOQLXHVOW-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
5-ethoxy-2-fluoro-3-methylphenol
CID 164891522
5-ethoxy-2-fluoro-1-iodo-3-methylbenzene
CID 131287027
1-bromo-5-ethoxy-2-fluoro-3-methylbenzene
CID 164891518
1-(5-ethoxy-2-fluoro-3-methylphenyl)ethanol
CID 164891517
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethoxy-2-fluoro-3-methylbenzoate?
The IUPAC name of methyl 5-ethoxy-2-fluoro-3-methylbenzoate (CID 164891519) is methyl 5-ethoxy-2-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 5-ethoxy-2-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 5-ethoxy-2-fluoro-3-methylbenzoate is CCOc1cc(C)c(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-ethoxy-2-fluoro-3-methylbenzoate?
The InChIKey is NJDKGNOQLXHVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-4-15-8-5-7(2)10(12)9(6-8)11(13)14-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 5-ethoxy-2-fluoro-3-methylbenzoate?
methyl 5-ethoxy-2-fluoro-3-methylbenzoate has a molecular weight of 212.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxy-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 164891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).