Summary

IMPPAT Phytochemical identifier: IMPHY005655

Phytochemical name: Benzoic acid, 2-((1-oxo-1H-2-benzopyran-3-yl)methyl)-

Synonymous chemical names:
3-(but-trans-1-ynyl)-isocoumarin

External chemical identifiers:
CID:197836

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Chemical structure information

SMILES:
OC(=O)c1ccccc1Cc1cc2ccccc2c(=O)o1

InChI:
InChI=1S/C17H12O4/c18-16(19)14-7-3-1-5-11(14)9-13-10-12-6-2-4-8-15(12)17(20)21-13/h1-8,10H,9H2,(H,18,19)

InChIKey:
GCFOLLWPQAGLCM-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6Ccccccccc6c=O)o%10

Functional groups:
c=O, cC(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(Cc2ccccc2)cc2ccccc12

Scaffold Graph/Node level:
OC1OC(CC2CCCCC2)CC2CCCCC21

Scaffold Graph level:
CC1CC(CC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.228

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Chemical structure download