methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate

C18H18O5 — CID 8840234

IUPACmethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18O5/c1-12-7-8-15(9-13(12)2)22-11-17(19)23-16-6-4-5-14(10-16)18(20)21-3/h4-10H,11H2,1-3H3
InChIKeyKAMKWTWHEMTTJM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.07
Rot. Bonds5

About methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate

methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 8840234) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID8840234
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namemethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18O5/c1-12-7-8-15(9-13(12)2)22-11-17(19)23-16-6-4-5-14(10-16)18(20)21-3/h4-10H,11H2,1-3H3
InChIKeyKAMKWTWHEMTTJM-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.07
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

2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
methyl 3-acetyloxybenzoate
CID 577969
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
methyl 3-ethoxybenzoate
CID 3267781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate (CID 8840234) is methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate is COC(=O)c1cccc(OC(=O)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is KAMKWTWHEMTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12-7-8-15(9-13(12)2)22-11-17(19)23-16-6-4-5-14(10-16)18(20)21-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 8840234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).