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

C16H22F2O3 — CID 70643369

IUPACethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
SMILESCCCCOc1c(F)cc(CC(C)C(=O)OCC)cc1F
InChIInChI=1S/C16H22F2O3/c1-4-6-7-21-15-13(17)9-12(10-14(15)18)8-11(3)16(19)20-5-2/h9-11H,4-8H2,1-3H3
InChIKeyYVUZPKOFXLOTQV-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.89
Rot. Bonds8

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

ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate (PubChem CID 70643369) has the molecular formula C16H22F2O3 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
PubChem CID70643369
Molecular FormulaC16H22F2O3
Molecular Weight300.35 g/mol
Exact Mass300.15
IUPAC Nameethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
SMILESCCCCOc1c(F)cc(CC(C)C(=O)OCC)cc1F
InChIInChI=1S/C16H22F2O3/c1-4-6-7-21-15-13(17)9-12(10-14(15)18)8-11(3)16(19)20-5-2/h9-11H,4-8H2,1-3H3
InChIKeyYVUZPKOFXLOTQV-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.89
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-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl 2-(4-butoxy-3,5-difluorophenyl)acetate
CID 70827899
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
CID 25123939
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
1-(4-ethoxy-3,5-difluorophenyl)propan-2-amine;hydrochloride
CID 170894171

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate (CID 70643369) is ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate is CCCCOc1c(F)cc(CC(C)C(=O)OCC)cc1F.
What is the InChIKey of ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate?
The InChIKey is YVUZPKOFXLOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O3/c1-4-6-7-21-15-13(17)9-12(10-14(15)18)8-11(3)16(19)20-5-2/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate?
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate has a molecular weight of 300.35 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 70643369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).