methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate

C16H21BrO5 — CID 90411718

IUPACmethyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(OC(C)OC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5/c1-10-12(16(18)19-3)7-8-13(17)15(10)22-11(2)21-14-6-4-5-9-20-14/h7-8,11,14H,4-6,9H2,1-3H3
InChIKeyDIGXOJVSLNJAOA-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.81
Rot. Bonds5

About methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate

methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 90411718) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
PubChem CID90411718
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Namemethyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(OC(C)OC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5/c1-10-12(16(18)19-3)7-8-13(17)15(10)22-11(2)21-14-6-4-5-9-20-14/h7-8,11,14H,4-6,9H2,1-3H3
InChIKeyDIGXOJVSLNJAOA-UHFFFAOYSA-N
XLogP3.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate?
The IUPAC name of methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate (CID 90411718) is methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate?
The canonical SMILES for methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate is COC(=O)c1ccc(Br)c(OC(C)OC2CCCCO2)c1C.
What is the InChIKey of methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate?
The InChIKey is DIGXOJVSLNJAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-10-12(16(18)19-3)7-8-13(17)15(10)22-11(2)21-14-6-4-5-9-20-14/h7-8,11,14H,4-6,9H2,1-3H3.
What are the key properties of methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate?
methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 373.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 90411718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).