[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

C19H17BrClF3O3 — CID 122649599

IUPAC[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C19H17BrClF3O3/c1-3-11-8-13(19(22,23)24)17(9-15(11)21)26-10-12-14(20)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyBXUPSQXPFLOZMZ-UHFFFAOYSA-N
MW465.69 g/mol
LogP6.58
Rot. Bonds6

About [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (PubChem CID 122649599) has the molecular formula C19H17BrClF3O3 and a molecular weight of 465.69 g/mol. Its IUPAC name is [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
PubChem CID122649599
Molecular FormulaC19H17BrClF3O3
Molecular Weight465.69 g/mol
Exact Mass464.00
IUPAC Name[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1C(F)(F)F
InChIInChI=1S/C19H17BrClF3O3/c1-3-11-8-13(19(22,23)24)17(9-15(11)21)26-10-12-14(20)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyBXUPSQXPFLOZMZ-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 56.58
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-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626505
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
CID 122626507
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122626540
[2-[[5-Chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122626547
[3-Chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
CID 122626568
[3-Bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate
CID 122626634
[3-Chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] propanoate
CID 122626663
[2-[(2-Bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626671
[3-Chloro-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
CID 122626750
[3-Bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 122626751
[3-Bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate
CID 122626808

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (CID 122649599) is [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1C(F)(F)F.
What is the InChIKey of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The InChIKey is BXUPSQXPFLOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3O3/c1-3-11-8-13(19(22,23)24)17(9-15(11)21)26-10-12-14(20)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
[3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate has a molecular weight of 465.69 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 122649599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).