Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007973

Phytochemical name: 4-Methoxycinnamic acid

Synonymous chemical names:
p-methoxy cinnamic acid, p-methoxycinnamic acid, p-methoxycinnamate

External chemical identifiers:
CID:CID_699414, ChEMBL:CHEMBL95770, ChEBI:CHEBI:143736, ZINC:ZINC000000077999, FDASRS:6G4ML8401A, SureChEMBL:SCHEMBL58699, MolPort-000-655-960

---

Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/C(=O)O

InChI:
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+

InChIKey:
AFDXODALSZRGIH-QPJJXVBHSA-N

DeepSMILES:
COcccccc6))/C=C/C=O)O

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

Link to spectral information:
MSBNK-RIKEN-PR040237, MSBNK-RIKEN_ReSpect-PS076603, MSBNK-RIKEN_ReSpect-PS076602, MSBNK-RIKEN_ReSpect-PS076601, MSBNK-RIKEN-PR040235, MSBNK-RIKEN-PR040234, MSBNK-RIKEN-PR040233, MSBNK-CASMI_2016-SM821404, MSBNK-RIKEN-PR040236

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.34

---

Chemical structure download