[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate

C21H24F2O3 — CID 122646112

IUPAC[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)F
InChIInChI=1S/C21H24F2O3/c1-5-15-8-7-9-18(26-20(24)6-2)17(15)12-25-19-11-14(4)13(3)10-16(19)21(22)23/h7-11,21H,5-6,12H2,1-4H3
InChIKeyGZFJIFXJGCAKGT-UHFFFAOYSA-N
MW362.42 g/mol
LogP5.70
Rot. Bonds7

About [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate

[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate (PubChem CID 122646112) has the molecular formula C21H24F2O3 and a molecular weight of 362.42 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
PubChem CID122646112
Molecular FormulaC21H24F2O3
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)F
InChIInChI=1S/C21H24F2O3/c1-5-15-8-7-9-18(26-20(24)6-2)17(15)12-25-19-11-14(4)13(3)10-16(19)21(22)23/h7-11,21H,5-6,12H2,1-4H3
InChIKeyGZFJIFXJGCAKGT-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 55.70
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-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[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-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The IUPAC name of [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate (CID 122646112) is [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate is CCC(=O)Oc1cccc(CC)c1COc1cc(C)c(C)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate?
The InChIKey is GZFJIFXJGCAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O3/c1-5-15-8-7-9-18(26-20(24)6-2)17(15)12-25-19-11-14(4)13(3)10-16(19)21(22)23/h7-11,21H,5-6,12H2,1-4H3.
What are the key properties of [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate?
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate has a molecular weight of 362.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate is sourced from PubChem (CID 122646112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).