[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate

C18H19FO3 — CID 122646048

IUPAC[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)c(C)c1
InChIInChI=1S/C18H19FO3/c1-4-18(20)22-17-7-5-6-16(19)15(17)11-21-14-9-8-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3
InChIKeyAVOKNJKSBVBUPY-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.34
Rot. Bonds5

About [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate

[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122646048) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122646048
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Name[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)c(C)c1
InChIInChI=1S/C18H19FO3/c1-4-18(20)22-17-7-5-6-16(19)15(17)11-21-14-9-8-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3
InChIKeyAVOKNJKSBVBUPY-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.34
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-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[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-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122645669
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122646048) is [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1ccc(C)c(C)c1.
What is the InChIKey of [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is AVOKNJKSBVBUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3/c1-4-18(20)22-17-7-5-6-16(19)15(17)11-21-14-9-8-12(2)13(3)10-14/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 302.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122646048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).