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

C19H17ClF4O3 — CID 122650029

IUPAC[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1F
InChIInChI=1S/C19H17ClF4O3/c1-3-11-8-15(21)17(9-14(11)20)26-10-12-13(19(22,23)24)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyPJQZQHOIBPUYJA-UHFFFAOYSA-N
MW404.79 g/mol
LogP5.95
Rot. Bonds6

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

[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (PubChem CID 122650029) has the molecular formula C19H17ClF4O3 and a molecular weight of 404.79 g/mol. Its IUPAC name is [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
PubChem CID122650029
Molecular FormulaC19H17ClF4O3
Molecular Weight404.79 g/mol
Exact Mass404.08
IUPAC Name[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1F
InChIInChI=1S/C19H17ClF4O3/c1-3-11-8-15(21)17(9-14(11)20)26-10-12-13(19(22,23)24)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyPJQZQHOIBPUYJA-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.79
LogP ≤ 55.95
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-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (CID 122650029) is [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(Cl)c(CC)cc1F.
What is the InChIKey of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The InChIKey is PJQZQHOIBPUYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4O3/c1-3-11-8-15(21)17(9-14(11)20)26-10-12-13(19(22,23)24)6-5-7-16(12)27-18(25)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate has a molecular weight of 404.79 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 122650029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).