Summary

IMPPAT Phytochemical identifier: IMPHY001395

Phytochemical name: 5-(3-Hydroxypropyl)-7-methoxybenzofuran

Synonymous chemical names:
5-(3-hydroxypropyl)-7-methoxybenzofuran

External chemical identifiers:
CID:44568535, ChEMBL:CHEMBL505572, ZINC:ZINC000040835715, MolPort-023-278-994

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Chemical structure information

SMILES:
OCCCc1cc(OC)c2c(c1)cco2

InChI:
InChI=1S/C12H14O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h4,6-8,13H,2-3,5H2,1H3

InChIKey:
PVSYYGYNHFDMLQ-UHFFFAOYSA-N

DeepSMILES:
OCCCcccOC))ccc6)cco5

Functional groups:
CO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2occc2c1

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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, Lignans

NP Classifier Class: Furocoumarins, Neolignans

NP-Likeness score: 1.191

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Chemical structure download