butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate

C14H18F2O3 — CID 66734188

IUPACbutyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)CCc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C14H18F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h8-9H,3-7H2,1-2H3
InChIKeyMZJUPTRKTQIEEH-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.25
Rot. Bonds7

About butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate

butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate (PubChem CID 66734188) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
PubChem CID66734188
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Namebutyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)CCc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C14H18F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h8-9H,3-7H2,1-2H3
InChIKeyMZJUPTRKTQIEEH-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

butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
CID 123255123
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
CID 162818155

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The IUPAC name of butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate (CID 66734188) is butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate is CCCCOC(=O)CCc1cc(F)c(OC)c(F)c1.
What is the InChIKey of butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The InChIKey is MZJUPTRKTQIEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h8-9H,3-7H2,1-2H3.
What are the key properties of butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate?
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate 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 butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 66734188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).