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

C17H16BrFO3 — CID 122645782

IUPAC[3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1F
InChIInChI=1S/C17H16BrFO3/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
InChIKeyQCUKWVDUJSYGHE-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.79
Rot. Bonds5

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

[3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 122645782) has the molecular formula C17H16BrFO3 and a molecular weight of 367.21 g/mol. Its IUPAC name is [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
PubChem CID122645782
Molecular FormulaC17H16BrFO3
Molecular Weight367.21 g/mol
Exact Mass366.03
IUPAC Name[3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1F
InChIInChI=1S/C17H16BrFO3/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
InChIKeyQCUKWVDUJSYGHE-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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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate (CID 122645782) is [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1F.
What is the InChIKey of [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is QCUKWVDUJSYGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO3/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-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] 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 [3-bromo-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).