Summary

IMPPAT Phytochemical identifier: IMPHY016991

Phytochemical name: 7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One

Synonymous chemical names:
c18

External chemical identifiers:
CID:11616886, ChEMBL:CHEMBL239507, ZINC:ZINC000014970149, SureChEMBL:SCHEMBL4208371, MolPort-009-194-115

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Chemical structure information

SMILES:
CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl

InChI:
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

InChIKey:
JMGUSOLCNQVZCT-UHFFFAOYSA-N

DeepSMILES:
CNCccc=O)occ6cccc6)OCcccccc6)Cl

Functional groups:
CNC, c=O, cCl, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCc3ccccc3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCC3CCCCC3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCC3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: -0.641

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Chemical structure download