methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate

C18H17ClO5 — CID 28587989

IUPACmethyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H17ClO5/c1-11-4-6-15(12(2)8-11)23-10-17(20)24-16-7-5-13(19)9-14(16)18(21)22-3/h4-9H,10H2,1-3H3
InChIKeyWOGPJJGILIXEJG-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.73
Rot. Bonds5

About methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate

methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 28587989) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID28587989
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Namemethyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C18H17ClO5/c1-11-4-6-15(12(2)8-11)23-10-17(20)24-16-7-5-13(19)9-14(16)18(21)22-3/h4-9H,10H2,1-3H3
InChIKeyWOGPJJGILIXEJG-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
5-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]-2-methoxybenzohydrazide
CID 24636073
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate (CID 28587989) is methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate is COC(=O)c1cc(Cl)ccc1OC(=O)COc1ccc(C)cc1C.
What is the InChIKey of methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is WOGPJJGILIXEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-11-4-6-15(12(2)8-11)23-10-17(20)24-16-7-5-13(19)9-14(16)18(21)22-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate?
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 348.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 28587989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).