ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate

C13H17ClO3 — CID 171023725

IUPACethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(C)cc1CCl
InChIInChI=1S/C13H17ClO3/c1-4-17-13(15)7-10-6-12(16-3)9(2)5-11(10)8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyGXNMZGUFUKXGQR-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate

ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate (PubChem CID 171023725) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
PubChem CID171023725
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(C)cc1CCl
InChIInChI=1S/C13H17ClO3/c1-4-17-13(15)7-10-6-12(16-3)9(2)5-11(10)8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyGXNMZGUFUKXGQR-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.85
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

methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134655277
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133099778
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate (CID 171023725) is ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate is CCOC(=O)Cc1cc(OC)c(C)cc1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate?
The InChIKey is GXNMZGUFUKXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-17-13(15)7-10-6-12(16-3)9(2)5-11(10)8-14/h5-6H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate?
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate has a molecular weight of 256.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate is sourced from PubChem (CID 171023725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).