methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate

C13H16BrClO3 — CID 89252047

IUPACmethyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate
SMILESCOC(=O)C(Oc1cc(CBr)ccc1Cl)C(C)C
InChIInChI=1S/C13H16BrClO3/c1-8(2)12(13(16)17-3)18-11-6-9(7-14)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3
InChIKeyMHOZDHYIMAQGTP-UHFFFAOYSA-N
MW335.63 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate

methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate (PubChem CID 89252047) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate
PubChem CID89252047
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Namemethyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate
SMILESCOC(=O)C(Oc1cc(CBr)ccc1Cl)C(C)C
InChIInChI=1S/C13H16BrClO3/c1-8(2)12(13(16)17-3)18-11-6-9(7-14)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3
InChIKeyMHOZDHYIMAQGTP-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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 (2R)-2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate
CID 89252048
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
1-chloro-4-ethyl-2-propan-2-yloxybenzene;ethane
CID 143667993
methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
CID 19385677
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
CID 107623239
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
2-(4-bromo-2,5-dichlorophenoxy)-3-methylbutanehydrazide
CID 107661616
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate?
The IUPAC name of methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate (CID 89252047) is methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate is COC(=O)C(Oc1cc(CBr)ccc1Cl)C(C)C.
What is the InChIKey of methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate?
The InChIKey is MHOZDHYIMAQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-8(2)12(13(16)17-3)18-11-6-9(7-14)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3.
What are the key properties of methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate?
methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate has a molecular weight of 335.63 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-2-chlorophenoxy]-3-methylbutanoate is sourced from PubChem (CID 89252047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).