Summary

IMPPAT Phytochemical identifier: IMPHY017146

Phytochemical name: 2,6-Bis(tert-butyl)-4-(1-methyl-1-phenylethyl)phenol

Synonymous chemical names:
phenol,2,6-bis(1,1-dimethylethyl)-4-(1-methyl-1-phenylethyl)

External chemical identifiers:
CID:161829, ChEMBL:CHEMBL2205137, ZINC:ZINC000003106321, FDASRS:6YSV3CF74W, SureChEMBL:SCHEMBL3235680

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Chemical structure information

SMILES:
CC(c1ccccc1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C

InChI:
InChI=1S/C23H32O/c1-21(2,3)18-14-17(15-19(20(18)24)22(4,5)6)23(7,8)16-12-10-9-11-13-16/h9-15,24H,1-8H3

InChIKey:
ROEHFIIRMUXFRR-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))))))cccccc6)CC)C)C)))O))CC)C)C)))))C

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylmethanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: -0.113

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Chemical structure download