4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid

C12H13BrO4 — CID 11358513

IUPAC4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
SMILESCCOC(=O)Cc1cc(Br)c(C)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-3-17-11(14)6-8-5-10(13)7(2)4-9(8)12(15)16/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeySJSLGOWQFUQPFZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.56
Rot. Bonds4

About 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid

4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid (PubChem CID 11358513) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
PubChem CID11358513
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
SMILESCCOC(=O)Cc1cc(Br)c(C)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-3-17-11(14)6-8-5-10(13)7(2)4-9(8)12(15)16/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeySJSLGOWQFUQPFZ-UHFFFAOYSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
CID 134420943
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
ethyl 2-(6-bromo-5-methyl-1H-indol-3-yl)acetate
CID 137332505
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 162195256
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid (CID 11358513) is 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid is CCOC(=O)Cc1cc(Br)c(C)cc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid?
The InChIKey is SJSLGOWQFUQPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-17-11(14)6-8-5-10(13)7(2)4-9(8)12(15)16/h4-5H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid?
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid is sourced from PubChem (CID 11358513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).