Summary

IMPPAT Phytochemical identifier: IMPHY017239

Phytochemical name: Phenethyl 2-furoate

Synonymous chemical names:
2-phenylethyl 2-furoate

External chemical identifiers:
CID:251531, ChEBI:174094, ZINC:ZINC000001697411, FDASRS:VWX2P7Q8FZ, SureChEMBL:SCHEMBL1532806

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Chemical structure information

SMILES:
O=C(c1ccco1)OCCc1ccccc1

InChI:
InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

InChIKey:
QKPSYARWSBJEDY-UHFFFAOYSA-N

DeepSMILES:
O=Ccccco5)))))OCCcccccc6

Functional groups:
cC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccccc1)c1ccco1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CCCO1

Scaffold Graph level:
CC(CCCC1CCCCC1)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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.68

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Chemical structure download