[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate

C19H20BrFO3 — CID 122626898

IUPAC[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C19H20BrFO3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyKLLOJMXHMHJUSS-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.35
Rot. Bonds6

About [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate

[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 122626898) has the molecular formula C19H20BrFO3 and a molecular weight of 395.27 g/mol. Its IUPAC name is [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate
PubChem CID122626898
Molecular FormulaC19H20BrFO3
Molecular Weight395.27 g/mol
Exact Mass394.06
IUPAC Name[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C19H20BrFO3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyKLLOJMXHMHJUSS-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate (CID 122626898) is [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C.
What is the InChIKey of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is KLLOJMXHMHJUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 395.27 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).