methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate

C13H16BrClO3 — CID 114282399

IUPACmethyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClO3/c1-8(2)6-12(13(16)17-3)18-11-5-4-9(15)7-10(11)14/h4-5,7-8,12H,6H2,1-3H3/t12-/m1/s1
InChIKeyVDZJKAAQRBFUIR-GFCCVEGCSA-N
MW335.63 g/mol
LogP4.07
Rot. Bonds5

About methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate

methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate (PubChem CID 114282399) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
PubChem CID114282399
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Namemethyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClO3/c1-8(2)6-12(13(16)17-3)18-11-5-4-9(15)7-10(11)14/h4-5,7-8,12H,6H2,1-3H3/t12-/m1/s1
InChIKeyVDZJKAAQRBFUIR-GFCCVEGCSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
2-(2-bromo-4-chlorophenoxy)butanehydrazide
CID 54792634
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
4-(2-bromo-4-chlorophenoxy)pentanehydrazide
CID 63575506
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
CID 63566899
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate (CID 114282399) is methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate?
The InChIKey is VDZJKAAQRBFUIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-8(2)6-12(13(16)17-3)18-11-5-4-9(15)7-10(11)14/h4-5,7-8,12H,6H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate?
methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate has a molecular weight of 335.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate is sourced from PubChem (CID 114282399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).