Summary

IMPPAT Phytochemical identifier: IMPHY015658

Phytochemical name: Ethyl 4-ethoxybenzoate

Synonymous chemical names:
ethyl-4-ethoxy benzoate

External chemical identifiers:
CID:90232, ChEBI:170059, ZINC:ZINC000001598332, SureChEMBL:SCHEMBL76052, MolPort-002-461-936

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Chemical structure information

SMILES:
CCOc1ccc(cc1)C(=O)OCC

InChI:
InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3

InChIKey:
HRAQMGWTPNOILP-UHFFFAOYSA-N

DeepSMILES:
CCOcccccc6))C=O)OCC

Functional groups:
cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.808

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Chemical structure download