methyl 3-(2-acetyl-4-bromophenoxy)propanoate

C12H13BrO4 — CID 63949521

IUPACmethyl 3-(2-acetyl-4-bromophenoxy)propanoate
SMILESCOC(=O)CCOc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C12H13BrO4/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyLRPSMAROZLWAGV-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.59
Rot. Bonds5

About methyl 3-(2-acetyl-4-bromophenoxy)propanoate

methyl 3-(2-acetyl-4-bromophenoxy)propanoate (PubChem CID 63949521) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 3-(2-acetyl-4-bromophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-acetyl-4-bromophenoxy)propanoate
PubChem CID63949521
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl 3-(2-acetyl-4-bromophenoxy)propanoate
SMILESCOC(=O)CCOc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C12H13BrO4/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyLRPSMAROZLWAGV-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
N-(4-acetamidophenyl)-5-bromo-2-(2-methoxyethoxy)benzamide
CID 17357157
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11092773

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetyl-4-bromophenoxy)propanoate?
The IUPAC name of methyl 3-(2-acetyl-4-bromophenoxy)propanoate (CID 63949521) is methyl 3-(2-acetyl-4-bromophenoxy)propanoate.
What is the SMILES notation for methyl 3-(2-acetyl-4-bromophenoxy)propanoate?
The canonical SMILES for methyl 3-(2-acetyl-4-bromophenoxy)propanoate is COC(=O)CCOc1ccc(Br)cc1C(C)=O.
What is the InChIKey of methyl 3-(2-acetyl-4-bromophenoxy)propanoate?
The InChIKey is LRPSMAROZLWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(15)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2-acetyl-4-bromophenoxy)propanoate?
methyl 3-(2-acetyl-4-bromophenoxy)propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetyl-4-bromophenoxy)propanoate is sourced from PubChem (CID 63949521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).