methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate

C11H13ClO3 — CID 171022992

IUPACmethyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(OC)cc1CCl
InChIInChI=1S/C11H13ClO3/c1-7-4-9(14-2)5-8(6-12)10(7)11(13)15-3/h4-5H,6H2,1-3H3
InChIKeyGFBFHEYXTVTZCC-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.53
Rot. Bonds3

About methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate

methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate (PubChem CID 171022992) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
PubChem CID171022992
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namemethyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(OC)cc1CCl
InChIInChI=1S/C11H13ClO3/c1-7-4-9(14-2)5-8(6-12)10(7)11(13)15-3/h4-5H,6H2,1-3H3
InChIKeyGFBFHEYXTVTZCC-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.53
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-iodo-4-methoxy-6-methylbenzoate
CID 131351829
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
methyl 2-methyl-4-pentoxy-6-propylbenzoate
CID 143015435
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
CID 102453799
2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
CID 82048974

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate (CID 171022992) is methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate is COC(=O)c1c(C)cc(OC)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate?
The InChIKey is GFBFHEYXTVTZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-4-9(14-2)5-8(6-12)10(7)11(13)15-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate?
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate has a molecular weight of 228.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate is sourced from PubChem (CID 171022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).