[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate

C21H23F3O3 — CID 122646125

IUPAC[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-5-15-8-7-9-18(27-20(25)6-2)16(15)12-26-19-11-14(4)13(3)10-17(19)21(22,23)24/h7-11H,5-6,12H2,1-4H3
InChIKeyPDVWIZHNVMNVJZ-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.78
Rot. Bonds6

About [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate

[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate (PubChem CID 122646125) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
PubChem CID122646125
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-5-15-8-7-9-18(27-20(25)6-2)16(15)12-26-19-11-14(4)13(3)10-17(19)21(22,23)24/h7-11H,5-6,12H2,1-4H3
InChIKeyPDVWIZHNVMNVJZ-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.78
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-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285

Frequently Asked Questions

What is the IUPAC name of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate?
The IUPAC name of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate (CID 122646125) is [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate.
What is the SMILES notation for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate?
The canonical SMILES for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate is CCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)(F)F.
What is the InChIKey of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate?
The InChIKey is PDVWIZHNVMNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-5-15-8-7-9-18(27-20(25)6-2)16(15)12-26-19-11-14(4)13(3)10-17(19)21(22,23)24/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate?
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate has a molecular weight of 380.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate is sourced from PubChem (CID 122646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).