[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate

C20H23BrO4 — CID 122646090

IUPAC[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
SMILESCCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H23BrO4/c1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21/h7-11H,5-6,12H2,1-4H3
InChIKeyBQAMXBMWLUOLDE-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.36
Rot. Bonds7

About [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate

[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate (PubChem CID 122646090) has the molecular formula C20H23BrO4 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
PubChem CID122646090
Molecular FormulaC20H23BrO4
Molecular Weight407.30 g/mol
Exact Mass406.08
IUPAC Name[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
SMILESCCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H23BrO4/c1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21/h7-11H,5-6,12H2,1-4H3
InChIKeyBQAMXBMWLUOLDE-UHFFFAOYSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]phenyl] propanoate
CID 122646070
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate (CID 122646090) is [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate is CCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The InChIKey is BQAMXBMWLUOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO4/c1-5-20(22)25-18-9-7-8-17(23-6-2)15(18)12-24-19-11-14(4)13(3)10-16(19)21/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate has a molecular weight of 407.30 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate is sourced from PubChem (CID 122646090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).