ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate

C13H17BrO3 — CID 171018242

IUPACethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)cc(CBr)c1OC
InChIInChI=1S/C13H17BrO3/c1-4-17-12(15)7-10-5-9(2)6-11(8-14)13(10)16-3/h5-6H,4,7-8H2,1-3H3
InChIKeyRLFRIXIFJDFVSI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate

ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate (PubChem CID 171018242) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
PubChem CID171018242
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)cc(CBr)c1OC
InChIInChI=1S/C13H17BrO3/c1-4-17-12(15)7-10-5-9(2)6-11(8-14)13(10)16-3/h5-6H,4,7-8H2,1-3H3
InChIKeyRLFRIXIFJDFVSI-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-2-methoxy-5-methylphenyl)acetate
CID 13360648
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate (CID 171018242) is ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)cc(CBr)c1OC.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate?
The InChIKey is RLFRIXIFJDFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-17-12(15)7-10-5-9(2)6-11(8-14)13(10)16-3/h5-6H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate?
ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate has a molecular weight of 301.18 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate is sourced from PubChem (CID 171018242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).