[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate

C17H16F2O3 — CID 122645778

IUPAC[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1F
InChIInChI=1S/C17H16F2O3/c1-3-17(20)22-15-6-4-5-13(18)12(15)10-21-16-8-7-11(2)9-14(16)19/h4-9H,3,10H2,1-2H3
InChIKeyPGPAOKCZBBRKRO-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.17
Rot. Bonds5

About [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate

[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 122645778) has the molecular formula C17H16F2O3 and a molecular weight of 306.31 g/mol. Its IUPAC name is [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
PubChem CID122645778
Molecular FormulaC17H16F2O3
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1F
InChIInChI=1S/C17H16F2O3/c1-3-17(20)22-15-6-4-5-13(18)12(15)10-21-16-8-7-11(2)9-14(16)19/h4-9H,3,10H2,1-2H3
InChIKeyPGPAOKCZBBRKRO-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.17
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
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
2-[3-ethoxy-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-N-methylacetamide
CID 129039243

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate (CID 122645778) is [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1F.
What is the InChIKey of [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is PGPAOKCZBBRKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O3/c1-3-17(20)22-15-6-4-5-13(18)12(15)10-21-16-8-7-11(2)9-14(16)19/h4-9H,3,10H2,1-2H3.
What are the key properties of [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 306.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122645778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).