4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid

C13H13BrO5 — CID 134642453

IUPAC4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H13BrO5/c1-3-19-13(18)10-6-8(12(16)17)4-5-9(10)11(14)7(2)15/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyFTKHWHWSNRKQSJ-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.59
Rot. Bonds5

About 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid

4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid (PubChem CID 134642453) has the molecular formula C13H13BrO5 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
PubChem CID134642453
Molecular FormulaC13H13BrO5
Molecular Weight329.15 g/mol
Exact Mass327.99
IUPAC Name4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)ccc1C(Br)C(C)=O
InChIInChI=1S/C13H13BrO5/c1-3-19-13(18)10-6-8(12(16)17)4-5-9(10)11(14)7(2)15/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyFTKHWHWSNRKQSJ-UHFFFAOYSA-N
XLogP2.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-bromo-2-oxopropyl)-5-(hydroxymethyl)benzoate
CID 134641980
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
4-(1-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134643728
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid?
The IUPAC name of 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid (CID 134642453) is 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid?
The canonical SMILES for 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(C(=O)O)ccc1C(Br)C(C)=O.
What is the InChIKey of 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid?
The InChIKey is FTKHWHWSNRKQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO5/c1-3-19-13(18)10-6-8(12(16)17)4-5-9(10)11(14)7(2)15/h4-6,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid?
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 134642453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).