Summary

IMPPAT Phytochemical identifier: IMPHY016430

Phytochemical name: 4-Methyldibenzofuran

Synonymous chemical names:
4-methyldibenzofuran

External chemical identifiers:
CID:43489, ZINC:ZINC000004208902, FDASRS:FA4D1EJ7S3, SureChEMBL:SCHEMBL12108

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Chemical structure information

SMILES:
Cc1cccc2c1oc1c2cccc1

InChI:
InChI=1S/C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3

InChIKey:
XLTFRTTTZWMJJQ-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6occ5cccc6

Functional groups:
coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)oc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)OC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

ClassyFire Subclass: Dibenzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: -0.252

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Chemical structure download