[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate

C19H21FO3 — CID 122650023

IUPAC[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1ccc(CC)c(F)c1
InChIInChI=1S/C19H21FO3/c1-4-14-9-10-15(11-17(14)20)22-12-16-13(3)7-6-8-18(16)23-19(21)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyPQBXZKQDDABYGS-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.59
Rot. Bonds6

About [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate

[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate (PubChem CID 122650023) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
PubChem CID122650023
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1ccc(CC)c(F)c1
InChIInChI=1S/C19H21FO3/c1-4-14-9-10-15(11-17(14)20)22-12-16-13(3)7-6-8-18(16)23-19(21)5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyPQBXZKQDDABYGS-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.59
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-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate (CID 122650023) is [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate is CCC(=O)Oc1cccc(C)c1COc1ccc(CC)c(F)c1.
What is the InChIKey of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate?
The InChIKey is PQBXZKQDDABYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-4-14-9-10-15(11-17(14)20)22-12-16-13(3)7-6-8-18(16)23-19(21)5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate?
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate has a molecular weight of 316.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate is sourced from PubChem (CID 122650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).