methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate

C17H15ClO5 — CID 40597884

IUPACmethyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)COc1ccccc1C
InChIInChI=1S/C17H15ClO5/c1-11-5-3-4-6-14(11)22-10-16(19)23-15-8-7-12(18)9-13(15)17(20)21-2/h3-9H,10H2,1-2H3
InChIKeyBQIIUKVMGUBYBJ-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.42
Rot. Bonds5

About methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate

methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate (PubChem CID 40597884) has the molecular formula C17H15ClO5 and a molecular weight of 334.76 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
PubChem CID40597884
Molecular FormulaC17H15ClO5
Molecular Weight334.76 g/mol
Exact Mass334.06
IUPAC Namemethyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)COc1ccccc1C
InChIInChI=1S/C17H15ClO5/c1-11-5-3-4-6-14(11)22-10-16(19)23-15-8-7-12(18)9-13(15)17(20)21-2/h3-9H,10H2,1-2H3
InChIKeyBQIIUKVMGUBYBJ-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.42
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-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
5-chloro-2-methoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 2709916
(2-acetylphenyl) 2-(2-methylphenoxy)acetate
CID 15211367
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate (CID 40597884) is methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate is COC(=O)c1cc(Cl)ccc1OC(=O)COc1ccccc1C.
What is the InChIKey of methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is BQIIUKVMGUBYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-11-5-3-4-6-14(11)22-10-16(19)23-15-8-7-12(18)9-13(15)17(20)21-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate?
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate has a molecular weight of 334.76 g/mol, XLogP of 3.42, 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-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 40597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).