[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate

C21H23F3O3 — CID 122649285

IUPAC[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C21H23F3O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3
InChIKeyBJGIFBAHFOKOTD-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.78
Rot. Bonds8

About [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate

[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate (PubChem CID 122649285) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
PubChem CID122649285
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C21H23F3O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3
InChIKeyBJGIFBAHFOKOTD-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
CID 122649821
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate?
The IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate (CID 122649285) is [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate is CCC(=O)Oc1cccc(CC)c1COc1cc(F)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate?
The InChIKey is BJGIFBAHFOKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-4-13-8-7-9-18(27-20(25)6-3)16(13)12-26-19-11-17(22)14(5-2)10-15(19)21(23)24/h7-11,21H,4-6,12H2,1-3H3.
What are the key properties of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate?
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate has a molecular weight of 380.41 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate is sourced from PubChem (CID 122649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).