Summary

IMPPAT Phytochemical identifier: IMPHY017675

Phytochemical name: 2-Coumaranone

Synonymous chemical names:
benzofuranone

External chemical identifiers:
CID:68382, ChEMBL:CHEMBL284584, ZINC:ZINC000001757785, FDASRS:4K47Z4Q1E7, SureChEMBL:SCHEMBL44758, MolPort-001-766-166

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Chemical structure information

SMILES:
O=C1Cc2c(O1)cccc2

InChI:
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

InChIKey:
ACZGCWSMSTYWDQ-UHFFFAOYSA-N

DeepSMILES:
O=CCccO5)cccc6

Functional groups:
cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.761

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Chemical structure download