[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate

C16H13BrClFO3 — CID 122626808

IUPAC[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(F)cc1Cl
InChIInChI=1S/C16H13BrClFO3/c1-2-16(20)22-14-5-3-4-12(17)11(14)9-21-15-7-6-10(19)8-13(15)18/h3-8H,2,9H2,1H3
InChIKeyLIJNIGDKYBZDJJ-UHFFFAOYSA-N
MW387.63 g/mol
LogP5.14
Rot. Bonds5

About [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate

[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122626808) has the molecular formula C16H13BrClFO3 and a molecular weight of 387.63 g/mol. Its IUPAC name is [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate
PubChem CID122626808
Molecular FormulaC16H13BrClFO3
Molecular Weight387.63 g/mol
Exact Mass385.97
IUPAC Name[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(F)cc1Cl
InChIInChI=1S/C16H13BrClFO3/c1-2-16(20)22-14-5-3-4-12(17)11(14)9-21-15-7-6-10(19)8-13(15)18/h3-8H,2,9H2,1H3
InChIKeyLIJNIGDKYBZDJJ-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1-[(2-chlorophenoxy)methyl]-2-fluorobenzene
CID 60627759
4-Bromo-1-chloro-2-((4-fluorobenzyl)oxy)benzene
CID 64035793
[2-[(2-Chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626638
[2-[(2-Chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122626650
[3-Bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
CID 122626820
[3-Bromo-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
CID 122626840
[3-Bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] propanoate
CID 122626898
[3-Bromo-2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645483
[3-Bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645580
[3-Bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645782
[2-[(2-Chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645786
[3-Bromo-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645868

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate (CID 122626808) is [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(F)cc1Cl.
What is the InChIKey of [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is LIJNIGDKYBZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO3/c1-2-16(20)22-14-5-3-4-12(17)11(14)9-21-15-7-6-10(19)8-13(15)18/h3-8H,2,9H2,1H3.
What are the key properties of [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 387.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).