ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate

C14H17BrO4 — CID 134634878

IUPACethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(Br)cccc1CC(=O)OC
InChIInChI=1S/C14H17BrO4/c1-3-19-13(16)8-7-11-10(9-14(17)18-2)5-4-6-12(11)15/h4-6H,3,7-9H2,1-2H3
InChIKeyBOLMXBLVXKZBFD-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate

ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate (PubChem CID 134634878) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
PubChem CID134634878
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1c(Br)cccc1CC(=O)OC
InChIInChI=1S/C14H17BrO4/c1-3-19-13(16)8-7-11-10(9-14(17)18-2)5-4-6-12(11)15/h4-6H,3,7-9H2,1-2H3
InChIKeyBOLMXBLVXKZBFD-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
methyl 3-[2-cyano-6-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 134653429
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate (CID 134634878) is ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate is CCOC(=O)CCc1c(Br)cccc1CC(=O)OC.
What is the InChIKey of ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate?
The InChIKey is BOLMXBLVXKZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-19-13(16)8-7-11-10(9-14(17)18-2)5-4-6-12(11)15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate?
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate has a molecular weight of 329.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate is sourced from PubChem (CID 134634878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).