ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate

C14H18F2O3 — CID 70827899

IUPACethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
SMILESCCCCOc1c(F)cc(CC(=O)OCC)cc1F
InChIInChI=1S/C14H18F2O3/c1-3-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFULWJYCIPHYWQD-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate

ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate (PubChem CID 70827899) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
PubChem CID70827899
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
SMILESCCCCOc1c(F)cc(CC(=O)OCC)cc1F
InChIInChI=1S/C14H18F2O3/c1-3-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFULWJYCIPHYWQD-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
ethyl 2-(3-fluoro-4-methoxy-5-methylphenyl)acetate
CID 171008666
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
ethyl 2-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030043
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate?
The IUPAC name of ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate (CID 70827899) is ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate is CCCCOc1c(F)cc(CC(=O)OCC)cc1F.
What is the InChIKey of ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate?
The InChIKey is FULWJYCIPHYWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-3-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18-4-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate?
ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate has a molecular weight of 272.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate is sourced from PubChem (CID 70827899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).