[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate

C17H16ClFO3 — CID 122645786

IUPAC[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Cl
InChIInChI=1S/C17H16ClFO3/c1-3-17(20)22-15-6-4-5-14(19)12(15)10-21-16-8-7-11(2)9-13(16)18/h4-9H,3,10H2,1-2H3
InChIKeyVITVTICHLJFQIS-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.68
Rot. Bonds5

About [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate

[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122645786) has the molecular formula C17H16ClFO3 and a molecular weight of 322.76 g/mol. Its IUPAC name is [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122645786
Molecular FormulaC17H16ClFO3
Molecular Weight322.76 g/mol
Exact Mass322.08
IUPAC Name[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Cl
InChIInChI=1S/C17H16ClFO3/c1-3-17(20)22-15-6-4-5-14(19)12(15)10-21-16-8-7-11(2)9-13(16)18/h4-9H,3,10H2,1-2H3
InChIKeyVITVTICHLJFQIS-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122645786) is [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Cl.
What is the InChIKey of [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is VITVTICHLJFQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO3/c1-3-17(20)22-15-6-4-5-14(19)12(15)10-21-16-8-7-11(2)9-13(16)18/h4-9H,3,10H2,1-2H3.
What are the key properties of [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 322.76 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122645786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).