[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

C22H25F3O3 — CID 122649810

IUPAC[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1CC
InChIInChI=1S/C22H25F3O3/c1-5-15-12-16(6-2)20(11-14(15)4)27-13-17-18(22(23,24)25)9-8-10-19(17)28-21(26)7-3/h8-12H,5-7,13H2,1-4H3
InChIKeyBLWJGUYUPDTQLV-UHFFFAOYSA-N
MW394.43 g/mol
LogP6.03
Rot. Bonds7

About [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate

[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (PubChem CID 122649810) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
PubChem CID122649810
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1CC
InChIInChI=1S/C22H25F3O3/c1-5-15-12-16(6-2)20(11-14(15)4)27-13-17-18(22(23,24)25)9-8-10-19(17)28-21(26)7-3/h8-12H,5-7,13H2,1-4H3
InChIKeyBLWJGUYUPDTQLV-UHFFFAOYSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 56.03
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] propanoate
CID 122649443
[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
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The IUPAC name of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate (CID 122649810) is [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The canonical SMILES for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is CCC(=O)Oc1cccc(C(F)(F)F)c1COc1cc(C)c(CC)cc1CC.
What is the InChIKey of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
The InChIKey is BLWJGUYUPDTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-5-15-12-16(6-2)20(11-14(15)4)27-13-17-18(22(23,24)25)9-8-10-19(17)28-21(26)7-3/h8-12H,5-7,13H2,1-4H3.
What are the key properties of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate?
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate has a molecular weight of 394.43 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate is sourced from PubChem (CID 122649810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).