[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate

C19H20F2O3 — CID 122649068

IUPAC[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C19H20F2O3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyJOSPLLFMBXAMKA-UHFFFAOYSA-N
MW334.36 g/mol
LogP4.73
Rot. Bonds6

About [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate

[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122649068) has the molecular formula C19H20F2O3 and a molecular weight of 334.36 g/mol. Its IUPAC name is [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122649068
Molecular FormulaC19H20F2O3
Molecular Weight334.36 g/mol
Exact Mass334.14
IUPAC Name[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(F)c(CC)cc1C
InChIInChI=1S/C19H20F2O3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyJOSPLLFMBXAMKA-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.73
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-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122649068) is [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1cc(F)c(CC)cc1C.
What is the InChIKey of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is JOSPLLFMBXAMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O3/c1-4-13-9-12(3)18(10-16(13)21)23-11-14-15(20)7-6-8-17(14)24-19(22)5-2/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 334.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122649068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).