methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate

C12H14BrClO4 — CID 154091965

IUPACmethyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OC)c(CCl)c1Br
InChIInChI=1S/C12H14BrClO4/c1-16-9-4-7(5-10(15)17-2)11(13)8(6-14)12(9)18-3/h4H,5-6H2,1-3H3
InChIKeyQNNICOYJPFFFSV-UHFFFAOYSA-N
MW337.60 g/mol
LogP2.92
Rot. Bonds5

About methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate

methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate (PubChem CID 154091965) has the molecular formula C12H14BrClO4 and a molecular weight of 337.60 g/mol. Its IUPAC name is methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate
PubChem CID154091965
Molecular FormulaC12H14BrClO4
Molecular Weight337.60 g/mol
Exact Mass335.98
IUPAC Namemethyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OC)c(CCl)c1Br
InChIInChI=1S/C12H14BrClO4/c1-16-9-4-7(5-10(15)17-2)11(13)8(6-14)12(9)18-3/h4H,5-6H2,1-3H3
InChIKeyQNNICOYJPFFFSV-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
CID 154229520
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033944
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate (CID 154091965) is methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate is COC(=O)Cc1cc(OC)c(OC)c(CCl)c1Br.
What is the InChIKey of methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate?
The InChIKey is QNNICOYJPFFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO4/c1-16-9-4-7(5-10(15)17-2)11(13)8(6-14)12(9)18-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate?
methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate has a molecular weight of 337.60 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate is sourced from PubChem (CID 154091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).