ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate

C13H15BrO4 — CID 102237207

IUPACethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)Cc1ccc(Br)c(C(=O)OCC)c1
InChIInChI=1S/C13H15BrO4/c1-3-17-12(15)8-9-5-6-11(14)10(7-9)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyRARRGIBFPGWMMC-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate

ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate (PubChem CID 102237207) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
PubChem CID102237207
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
SMILESCCOC(=O)Cc1ccc(Br)c(C(=O)OCC)c1
InChIInChI=1S/C13H15BrO4/c1-3-17-12(15)8-9-5-6-11(14)10(7-9)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyRARRGIBFPGWMMC-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-bromo-5-chlorosulfanylbenzoate
CID 144588362
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate?
The IUPAC name of ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate (CID 102237207) is ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate is CCOC(=O)Cc1ccc(Br)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate?
The InChIKey is RARRGIBFPGWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-17-12(15)8-9-5-6-11(14)10(7-9)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate?
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate has a molecular weight of 315.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 102237207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).