ethyl 3-(2-bromo-5-methoxyphenyl)propanoate

C12H15BrO3 — CID 15662339

IUPACethyl 3-(2-bromo-5-methoxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHJHSZXINCUAZHH-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.95
Rot. Bonds5

About ethyl 3-(2-bromo-5-methoxyphenyl)propanoate

ethyl 3-(2-bromo-5-methoxyphenyl)propanoate (PubChem CID 15662339) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-methoxyphenyl)propanoate
PubChem CID15662339
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 3-(2-bromo-5-methoxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(OC)ccc1Br
InChIInChI=1S/C12H15BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHJHSZXINCUAZHH-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432
1-(2-bromo-5-methoxyphenyl)heptan-4-one
CID 65325757
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(2-bromo-5-methoxyphenyl)propanoate (CID 15662339) is ethyl 3-(2-bromo-5-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(2-bromo-5-methoxyphenyl)propanoate is CCOC(=O)CCc1cc(OC)ccc1Br.
What is the InChIKey of ethyl 3-(2-bromo-5-methoxyphenyl)propanoate?
The InChIKey is HJHSZXINCUAZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(2-bromo-5-methoxyphenyl)propanoate?
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate has a molecular weight of 287.15 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-5-methoxyphenyl)propanoate is sourced from PubChem (CID 15662339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).