Summary

IMPPAT Phytochemical identifier: IMPHY001956

Phytochemical name: Methyl 2-furoate

Synonymous chemical names:
2-furancarboxylic-acid-methyl-ester, 2-methyl-furoate, methyl 2-furoate

External chemical identifiers:
CID:11902, ChEBI:167081, ZINC:ZINC000000388192, FDASRS:O9A8D29YDE, SureChEMBL:SCHEMBL363937, MolPort-001-769-056

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Chemical structure information

SMILES:
COC(=O)c1ccco1

InChI:
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

InChIKey:
HDJLSECJEQSPKW-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccco5

Functional groups:
cC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furans

ClassyFire Subclass: Furoic acid and derivatives

NP-Likeness score: -0.985

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Chemical structure download