[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

C20H21F3O3 — CID 122649443

IUPAC[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H21F3O3/c1-4-14-9-10-17(13(3)11-14)25-12-15-16(20(21,22)23)7-6-8-18(15)26-19(24)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyJOBUMYSNOUWKBL-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.47
Rot. Bonds6

About [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (PubChem CID 122649443) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
PubChem CID122649443
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H21F3O3/c1-4-14-9-10-17(13(3)11-14)25-12-15-16(20(21,22)23)7-6-8-18(15)26-19(24)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyJOBUMYSNOUWKBL-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.47
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-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methyliminocarbamate
CID 122626732
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (CID 122649443) is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cccc(C(F)(F)F)c1COc1ccc(CC)cc1C.
What is the InChIKey of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The InChIKey is JOBUMYSNOUWKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-4-14-9-10-17(13(3)11-14)25-12-15-16(20(21,22)23)7-6-8-18(15)26-19(24)5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate has a molecular weight of 366.38 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 122649443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).