[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate

C18H17ClF2O3 — CID 122626568

IUPAC[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1F
InChIInChI=1S/C18H17ClF2O3/c1-3-11-8-15(21)17(9-14(11)20)23-10-12-13(19)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyLJYFVIXWHUQMQV-UHFFFAOYSA-N
MW354.78 g/mol
LogP5.07
Rot. Bonds6

About [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate

[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122626568) has the molecular formula C18H17ClF2O3 and a molecular weight of 354.78 g/mol. Its IUPAC name is [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
PubChem CID122626568
Molecular FormulaC18H17ClF2O3
Molecular Weight354.78 g/mol
Exact Mass354.08
IUPAC Name[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1F
InChIInChI=1S/C18H17ClF2O3/c1-3-11-8-15(21)17(9-14(11)20)23-10-12-13(19)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyLJYFVIXWHUQMQV-UHFFFAOYSA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.78
LogP ≤ 55.07
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

7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 1319282
7-[(2-Chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 1335227
6-Chloro-4-(3-fluoro-4-methoxyphenyl)coumarin
CID 132961420
7-[(2-chloro-6-fluorobenzyl)oxy]-4-methyl-2H-chromen-2-one
CID 342450
3-[4-[(2-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 82051616
3-[4-[3-(3-Chlorophenoxy)propoxy]phenyl]-2,2-dideuteriopropanoic acid
CID 145992170
(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid
CID 166632220
Butanoic acid, 2-(3-chloro-4-((4-chlorophenyl)methyl)phenoxy)-2-methyl-, ethyl ester, (+-)-
CID 3054666
Propanoic acid, 3-(4-((4-chlorophenyl)methyl)phenoxy)-, methyl ester
CID 3054668
7-[(2-chloro-6-fluorobenzyl)oxy]-3,4,8-trimethyl-2H-chromen-2-one
CID 854918
7-[(2-chloro-4-fluorobenzyl)oxy]-4-phenyl-2H-chromen-2-one
CID 2235023
1-Chloro-3-fluoro-2-(4-methylphenoxymethyl)benzene
CID 20754499

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate (CID 122626568) is [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Cl)c1COc1cc(F)c(CC)cc1F.
What is the InChIKey of [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is LJYFVIXWHUQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2O3/c1-3-11-8-15(21)17(9-14(11)20)23-10-12-13(19)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate?
[3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 354.78 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).