[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate

C19H18ClF3O3 — CID 122649468

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C19H18ClF3O3/c1-3-11-8-12(19(22)23)17(9-14(11)20)25-10-13-15(21)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3
InChIKeyXNJSJESQOJVTOM-UHFFFAOYSA-N
MW386.80 g/mol
LogP5.87
Rot. Bonds7

About [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate

[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate (PubChem CID 122649468) has the molecular formula C19H18ClF3O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
PubChem CID122649468
Molecular FormulaC19H18ClF3O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C19H18ClF3O3/c1-3-11-8-12(19(22)23)17(9-14(11)20)25-10-13-15(21)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3
InChIKeyXNJSJESQOJVTOM-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.80
LogP ≤ 55.87
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-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
[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
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate (CID 122649468) is [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate?
The InChIKey is XNJSJESQOJVTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O3/c1-3-11-8-12(19(22)23)17(9-14(11)20)25-10-13-15(21)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate?
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate has a molecular weight of 386.80 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).