[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate

C18H19BrO3 — CID 122646070

IUPAC[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C18H19BrO3/c1-4-18(20)22-16-8-6-5-7-14(16)11-21-17-10-13(3)12(2)9-15(17)19/h5-10H,4,11H2,1-3H3
InChIKeyFMXHSRPWSBYKMW-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.96
Rot. Bonds5

About [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate

[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate (PubChem CID 122646070) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
PubChem CID122646070
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C18H19BrO3/c1-4-18(20)22-16-8-6-5-7-14(16)11-21-17-10-13(3)12(2)9-15(17)19/h5-10H,4,11H2,1-3H3
InChIKeyFMXHSRPWSBYKMW-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.96
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-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646132
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate (CID 122646070) is [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The InChIKey is FMXHSRPWSBYKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-4-18(20)22-16-8-6-5-7-14(16)11-21-17-10-13(3)12(2)9-15(17)19/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate has a molecular weight of 363.25 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).