methyl 3-bromo-4-(phenoxymethyl)benzoate

C15H13BrO3 — CID 957497

IUPACmethyl 3-bromo-4-(phenoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-18-15(17)11-7-8-12(14(16)9-11)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyLIKQCKVUJCZXNT-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.81
Rot. Bonds4

About methyl 3-bromo-4-(phenoxymethyl)benzoate

methyl 3-bromo-4-(phenoxymethyl)benzoate (PubChem CID 957497) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 3-bromo-4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(phenoxymethyl)benzoate
PubChem CID957497
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Namemethyl 3-bromo-4-(phenoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-18-15(17)11-7-8-12(14(16)9-11)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyLIKQCKVUJCZXNT-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
3-bromo-4-(phenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679171

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(phenoxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(phenoxymethyl)benzoate (CID 957497) is methyl 3-bromo-4-(phenoxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(phenoxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(phenoxymethyl)benzoate is COC(=O)c1ccc(COc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(phenoxymethyl)benzoate?
The InChIKey is LIKQCKVUJCZXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-18-15(17)11-7-8-12(14(16)9-11)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of methyl 3-bromo-4-(phenoxymethyl)benzoate?
methyl 3-bromo-4-(phenoxymethyl)benzoate has a molecular weight of 321.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(phenoxymethyl)benzoate is sourced from PubChem (CID 957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).