Summary

IMPPAT Phytochemical identifier: IMPHY013456

Phytochemical name: Dimethyl ester

Synonymous chemical names:
dimethyl ester

External chemical identifiers:
CID:44273839, ChEMBL:CHEMBL21231, ZINC:ZINC000028235235

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Chemical structure information

SMILES:
COC(=O)CN(Cc1ccccc1OC(=O)C)CCN(Cc1ccccc1OC(=O)C)CC(=O)OC

InChI:
InChI=1S/C26H32N2O8/c1-19(29)35-23-11-7-5-9-21(23)15-27(17-25(31)33-3)13-14-28(18-26(32)34-4)16-22-10-6-8-12-24(22)36-20(2)30/h5-12H,13-18H2,1-4H3

InChIKey:
OJURWUUOVGOHJZ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CNCcccccc6OC=O)C))))))))))CCNCcccccc6OC=O)C))))))))))CC=O)OC

Functional groups:
CN(C)C, COC(C)=O, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CNCCNCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CNCCNCC2CCCCC2)CC1

Scaffold Graph level:
C(CCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.429

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Chemical structure download