methyl 3-bromo-4-(2-phenoxyethoxy)benzoate

C16H15BrO4 — CID 54793322

IUPACmethyl 3-bromo-4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
InChIKeyCLHQMQKJYRGSHX-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.69
Rot. Bonds6

About methyl 3-bromo-4-(2-phenoxyethoxy)benzoate

methyl 3-bromo-4-(2-phenoxyethoxy)benzoate (PubChem CID 54793322) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-phenoxyethoxy)benzoate
PubChem CID54793322
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Namemethyl 3-bromo-4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
InChIKeyCLHQMQKJYRGSHX-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
CID 7694604
3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide
CID 54793549
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-phenoxyethoxy)benzoate?
The IUPAC name of methyl 3-bromo-4-(2-phenoxyethoxy)benzoate (CID 54793322) is methyl 3-bromo-4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for methyl 3-bromo-4-(2-phenoxyethoxy)benzoate is COC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(2-phenoxyethoxy)benzoate?
The InChIKey is CLHQMQKJYRGSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-19-16(18)12-7-8-15(14(17)11-12)21-10-9-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-(2-phenoxyethoxy)benzoate?
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate has a molecular weight of 351.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 54793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).