Summary

IMPPAT Phytochemical identifier: IMPHY006338

Phytochemical name: Butylphthalide

Synonymous chemical names:
3-butylphthalide, 3-n-butylphthalide, butyl phthalide, butylphthalide

External chemical identifiers:
CID:61361, ChEMBL:CHEMBL248594, FDASRS:822Q956KGM, SureChEMBL:SCHEMBL716879, MolPort-003-986-998

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Chemical structure information

SMILES:
CCCCC1OC(=O)c2c1cccc2

InChI:
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChIKey:
HJXMNVQARNZTEE-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)cc5cccc6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2ccccc21

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

ClassyFire Subclass: Benzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 0.826

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Chemical structure download