methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate

C17H14BrClO5 — CID 17339894

IUPACmethyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H14BrClO5/c1-10-7-12(19)4-6-14(10)23-9-16(20)24-15-5-3-11(18)8-13(15)17(21)22-2/h3-8H,9H2,1-2H3
InChIKeyUFMDCSIDOILMPA-UHFFFAOYSA-N
MW413.65 g/mol
LogP4.18
Rot. Bonds5

About methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate

methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate (PubChem CID 17339894) has the molecular formula C17H14BrClO5 and a molecular weight of 413.65 g/mol. Its IUPAC name is methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
PubChem CID17339894
Molecular FormulaC17H14BrClO5
Molecular Weight413.65 g/mol
Exact Mass411.97
IUPAC Namemethyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H14BrClO5/c1-10-7-12(19)4-6-14(10)23-9-16(20)24-15-5-3-11(18)8-13(15)17(21)22-2/h3-8H,9H2,1-2H3
InChIKeyUFMDCSIDOILMPA-UHFFFAOYSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate 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 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779465
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 35564996
[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate (CID 17339894) is methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate is COC(=O)c1cc(Br)ccc1OC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is UFMDCSIDOILMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO5/c1-10-7-12(19)4-6-14(10)23-9-16(20)24-15-5-3-11(18)8-13(15)17(21)22-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate?
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate has a molecular weight of 413.65 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17339894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).