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

C17H16BrFO3 — CID 122645798

IUPAC[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Br
InChIInChI=1S/C17H16BrFO3/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
InChIKeyMLQFJBPAQLZACZ-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.79
Rot. Bonds5

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

[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122645798) has the molecular formula C17H16BrFO3 and a molecular weight of 367.21 g/mol. Its IUPAC name is [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122645798
Molecular FormulaC17H16BrFO3
Molecular Weight367.21 g/mol
Exact Mass366.03
IUPAC Name[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Br
InChIInChI=1S/C17H16BrFO3/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
InChIKeyMLQFJBPAQLZACZ-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.79
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

[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122646159
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122645798) is [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is MLQFJBPAQLZACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO3/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-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 367.21 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).