Summary

IMPPAT Phytochemical identifier: IMPHY004904

Phytochemical name: [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-enoate

Synonymous chemical names:
coniferyl-cinnamate

External chemical identifiers:
CID:5316043

---

Chemical structure information

SMILES:
COc1cc(/C=CCOC(=O)/C=Cc2ccccc2)ccc1O

InChI:
InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5-,12-10-

InChIKey:
SQEKGAVAEOAXJU-TVYVFBHLSA-N

DeepSMILES:
COccc/C=CCOC=O)/C=Ccccccc6)))))))))))))ccc6O

Functional groups:
c/C=CC, c/C=CC(=O)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.771

---

Chemical structure download