Summary

IMPPAT Phytochemical identifier: IMPHY016817

Phytochemical name: Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-

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

External chemical identifiers:
CID:93344, ChEMBL:CHEMBL480258, SureChEMBL:SCHEMBL11087878

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Chemical structure information

SMILES:
CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1ccccc1

InChI:
InChI=1S/C22H30O/c1-15(16-11-9-8-10-12-16)18-13-17(21(2,3)4)14-19(20(18)23)22(5,6)7/h8-15,23H,1-7H3

InChIKey:
XOVCWYXPFJNQLU-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6O))CC)C)C))))CC)C)C)))))cccccc6

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: -0.035

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Chemical structure download