ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate

C11H11Cl3O2 — CID 171005942

IUPACethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(Cl)cc1CCl
InChIInChI=1S/C11H11Cl3O2/c1-2-16-11(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6H2,1H3
InChIKeyYSXXCWFXLOWPGO-UHFFFAOYSA-N
MW281.57 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate

ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate (PubChem CID 171005942) has the molecular formula C11H11Cl3O2 and a molecular weight of 281.57 g/mol. Its IUPAC name is ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
PubChem CID171005942
Molecular FormulaC11H11Cl3O2
Molecular Weight281.57 g/mol
Exact Mass279.98
IUPAC Nameethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(Cl)cc1CCl
InChIInChI=1S/C11H11Cl3O2/c1-2-16-11(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6H2,1H3
InChIKeyYSXXCWFXLOWPGO-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate (CID 171005942) is ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate is CCOC(=O)Cc1cc(Cl)c(Cl)cc1CCl.
What is the InChIKey of ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate?
The InChIKey is YSXXCWFXLOWPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2/c1-2-16-11(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate?
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate has a molecular weight of 281.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate is sourced from PubChem (CID 171005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).