Coumarins are a class of phenolic compounds with benzopyrones as the parent ring structure, categorized into simple and complex coumarins, and widely distributed in higher plants. In recent years, studies have shown that root-secreted coumarins can promote iron absorption in plants. Here, the recent progress in the discovery and identification of genes related to the biosynthesis and regulation of plant iron deficiency-induced coumarins is reviewed, and the molecular mechanisms of the biosynthesis, storage, secretion, and regulation of iron deficiency-induced coumarins are further elaborated. The mechanism by which coumarins could promote plant iron uptake has also been discussed. Finally, this paper provides a preliminary outlook on the future research directions to gain knowledge of these mechanisms, which could offer novel opportunities to generate iron deficiency-tolerant crops and iron-biofortified crops.