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

C12H15ClO3 — CID 171023050

IUPACmethyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c(C)cc1OC
InChIInChI=1S/C12H15ClO3/c1-8-4-11(15-2)9(5-10(8)7-13)6-12(14)16-3/h4-5H,6-7H2,1-3H3
InChIKeyQVVPKFYROBGDIZ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.46
Rot. Bonds4

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

methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate (PubChem CID 171023050) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
PubChem CID171023050
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c(C)cc1OC
InChIInChI=1S/C12H15ClO3/c1-8-4-11(15-2)9(5-10(8)7-13)6-12(14)16-3/h4-5H,6-7H2,1-3H3
InChIKeyQVVPKFYROBGDIZ-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 2-[5-chloro-2-(chloromethyl)-4-methylphenyl]acetate
CID 171016020
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate (CID 171023050) is methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate is COC(=O)Cc1cc(CCl)c(C)cc1OC.
What is the InChIKey of methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate?
The InChIKey is QVVPKFYROBGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8-4-11(15-2)9(5-10(8)7-13)6-12(14)16-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate?
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate has a molecular weight of 242.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate is sourced from PubChem (CID 171023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).