methyl 2-bromo-2-(4-bromophenoxy)acetate

C9H8Br2O3 — CID 154287154

IUPACmethyl 2-bromo-2-(4-bromophenoxy)acetate
SMILESCOC(=O)C(Br)Oc1ccc(Br)cc1
InChIInChI=1S/C9H8Br2O3/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeyQFWPTLOKETUHQZ-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-bromo-2-(4-bromophenoxy)acetate

methyl 2-bromo-2-(4-bromophenoxy)acetate (PubChem CID 154287154) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is methyl 2-bromo-2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(4-bromophenoxy)acetate
PubChem CID154287154
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Namemethyl 2-bromo-2-(4-bromophenoxy)acetate
SMILESCOC(=O)C(Br)Oc1ccc(Br)cc1
InChIInChI=1S/C9H8Br2O3/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeyQFWPTLOKETUHQZ-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.72
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 3-amino-2-(4-bromophenoxy)propanoate
CID 110209426
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
methyl 2-(4-bromophenoxy)but-3-enoate
CID 132597597
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
1-bromo-4-(1-bromoethoxy)benzene
CID 68938279
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
CID 125479775
(4-bromophenoxy)-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 90160123
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(4-bromophenoxy)acetate?
The IUPAC name of methyl 2-bromo-2-(4-bromophenoxy)acetate (CID 154287154) is methyl 2-bromo-2-(4-bromophenoxy)acetate.
What is the SMILES notation for methyl 2-bromo-2-(4-bromophenoxy)acetate?
The canonical SMILES for methyl 2-bromo-2-(4-bromophenoxy)acetate is COC(=O)C(Br)Oc1ccc(Br)cc1.
What is the InChIKey of methyl 2-bromo-2-(4-bromophenoxy)acetate?
The InChIKey is QFWPTLOKETUHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3.
What are the key properties of methyl 2-bromo-2-(4-bromophenoxy)acetate?
methyl 2-bromo-2-(4-bromophenoxy)acetate has a molecular weight of 323.97 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(4-bromophenoxy)acetate is sourced from PubChem (CID 154287154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).