methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate

C11H12Br2O3 — CID 82828519

IUPACmethyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
SMILESCOC(=O)C(Br)COCc1cccc(Br)c1
InChIInChI=1S/C11H12Br2O3/c1-15-11(14)10(13)7-16-6-8-3-2-4-9(12)5-8/h2-5,10H,6-7H2,1H3
InChIKeyWLEXPEOXFQUZSC-UHFFFAOYSA-N
MW352.02 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate

methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate (PubChem CID 82828519) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
PubChem CID82828519
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Namemethyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate
SMILESCOC(=O)C(Br)COCc1cccc(Br)c1
InChIInChI=1S/C11H12Br2O3/c1-15-11(14)10(13)7-16-6-8-3-2-4-9(12)5-8/h2-5,10H,6-7H2,1H3
InChIKeyWLEXPEOXFQUZSC-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
1-[(3-bromophenyl)methoxy]-3-(methylamino)propan-2-ol
CID 82828408
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
3-[(3-bromophenyl)methoxy]-2-phenylpropanoic acid
CID 82825431
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
methyl 2-bromo-3-[(2-chlorophenyl)methoxy]propanoate
CID 81091609
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
1-(3-aminophenyl)-2-[(3-bromophenyl)methoxy]ethanol
CID 82828468
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
CID 82827411

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate (CID 82828519) is methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate is COC(=O)C(Br)COCc1cccc(Br)c1.
What is the InChIKey of methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate?
The InChIKey is WLEXPEOXFQUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-15-11(14)10(13)7-16-6-8-3-2-4-9(12)5-8/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate?
methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate has a molecular weight of 352.02 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-bromophenyl)methoxy]propanoate is sourced from PubChem (CID 82828519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).