[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate

C18H17BrClFO3 — CID 122649051

IUPAC[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1Br
InChIInChI=1S/C18H17BrClFO3/c1-3-11-8-13(19)17(9-15(11)21)23-10-12-14(20)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyYZCUPJUXNJSSRY-UHFFFAOYSA-N
MW415.69 g/mol
LogP5.70
Rot. Bonds6

About [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate

[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate (PubChem CID 122649051) has the molecular formula C18H17BrClFO3 and a molecular weight of 415.69 g/mol. Its IUPAC name is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
PubChem CID122649051
Molecular FormulaC18H17BrClFO3
Molecular Weight415.69 g/mol
Exact Mass414.00
IUPAC Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1Br
InChIInChI=1S/C18H17BrClFO3/c1-3-11-8-13(19)17(9-15(11)21)23-10-12-14(20)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyYZCUPJUXNJSSRY-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.70
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

[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate (CID 122649051) is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate is CCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1Br.
What is the InChIKey of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate?
The InChIKey is YZCUPJUXNJSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFO3/c1-3-11-8-13(19)17(9-15(11)21)23-10-12-14(20)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate?
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate has a molecular weight of 415.69 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate is sourced from PubChem (CID 122649051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).