Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018073

Phytochemical name: 4-Nitrophenyl palmitate

Synonymous chemical names:
4-Nitrophenyl palmitate

External chemical identifiers:
CID:CID_73891, ChEBI:CHEBI:85645, Molport-003-938-955

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]

InChI:
InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3

InChIKey:
LVZSQWIWCANHPF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)Occcccc6))[N+]=O)[O-]

Functional groups:
cOC(C)=O, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP-Likeness score: -0.402

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Chemical structure download