methyl 2-(4-ethoxy-3-fluorophenyl)butanoate

C13H17FO3 — CID 116964396

IUPACmethyl 2-(4-ethoxy-3-fluorophenyl)butanoate
SMILESCCOc1ccc(C(CC)C(=O)OC)cc1F
InChIInChI=1S/C13H17FO3/c1-4-10(13(15)16-3)9-6-7-12(17-5-2)11(14)8-9/h6-8,10H,4-5H2,1-3H3
InChIKeyZFMYNGVFYDTSDA-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-(4-ethoxy-3-fluorophenyl)butanoate

methyl 2-(4-ethoxy-3-fluorophenyl)butanoate (PubChem CID 116964396) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 2-(4-ethoxy-3-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxy-3-fluorophenyl)butanoate
PubChem CID116964396
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-(4-ethoxy-3-fluorophenyl)butanoate
SMILESCCOc1ccc(C(CC)C(=O)OC)cc1F
InChIInChI=1S/C13H17FO3/c1-4-10(13(15)16-3)9-6-7-12(17-5-2)11(14)8-9/h6-8,10H,4-5H2,1-3H3
InChIKeyZFMYNGVFYDTSDA-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
3-amino-3-(4-ethoxy-3-fluorophenyl)propanehydrazide
CID 116848774
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
2-amino-2-(4-ethoxy-3-fluorophenyl)-N,N-dimethylacetamide
CID 116850116
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
2-amino-2-(4-ethoxy-3-fluorophenyl)ethanol
CID 82282191
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953224
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641
2-(4-ethoxy-3-fluorophenyl)-2-methoxy-N-methylethanamine
CID 112512177

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxy-3-fluorophenyl)butanoate?
The IUPAC name of methyl 2-(4-ethoxy-3-fluorophenyl)butanoate (CID 116964396) is methyl 2-(4-ethoxy-3-fluorophenyl)butanoate.
What is the SMILES notation for methyl 2-(4-ethoxy-3-fluorophenyl)butanoate?
The canonical SMILES for methyl 2-(4-ethoxy-3-fluorophenyl)butanoate is CCOc1ccc(C(CC)C(=O)OC)cc1F.
What is the InChIKey of methyl 2-(4-ethoxy-3-fluorophenyl)butanoate?
The InChIKey is ZFMYNGVFYDTSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-4-10(13(15)16-3)9-6-7-12(17-5-2)11(14)8-9/h6-8,10H,4-5H2,1-3H3.
What are the key properties of methyl 2-(4-ethoxy-3-fluorophenyl)butanoate?
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate has a molecular weight of 240.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxy-3-fluorophenyl)butanoate is sourced from PubChem (CID 116964396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).