methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate

C13H15BrClNO4 — CID 60727143

IUPACmethyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4/c1-7(13(18)19-3)16-12(17)8(2)20-11-5-4-9(15)6-10(11)14/h4-8H,1-3H3,(H,16,17)
InChIKeyYUCNJTNXXVDCCI-UHFFFAOYSA-N
MW364.62 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate

methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate (PubChem CID 60727143) has the molecular formula C13H15BrClNO4 and a molecular weight of 364.62 g/mol. Its IUPAC name is methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
PubChem CID60727143
Molecular FormulaC13H15BrClNO4
Molecular Weight364.62 g/mol
Exact Mass362.99
IUPAC Namemethyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4/c1-7(13(18)19-3)16-12(17)8(2)20-11-5-4-9(15)6-10(11)14/h4-8H,1-3H3,(H,16,17)
InChIKeyYUCNJTNXXVDCCI-UHFFFAOYSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396
2-(2-bromo-4-chlorophenoxy)-N-[1-(2,4-dimethoxyphenyl)ethyl]propanamide
CID 55580167
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate?
The IUPAC name of methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate (CID 60727143) is methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate is COC(=O)C(C)NC(=O)C(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate?
The InChIKey is YUCNJTNXXVDCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4/c1-7(13(18)19-3)16-12(17)8(2)20-11-5-4-9(15)6-10(11)14/h4-8H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate?
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate has a molecular weight of 364.62 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate is sourced from PubChem (CID 60727143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).