Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-
PubChem CID: 93344
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| Compound Synonyms | 63428-98-8, Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-, 2,4-Bis(1,1-dimethylethyl)-6-(1-phenylethyl)phenol, BRN 1995835, AI3-70736, 2,4-ditert-butyl-6-(1-phenylethyl)phenol, 4,6-Di-t-butyl-2-alpha-methylbenzylphenol, 2,4-Di-tert-butyl-6-(alpha-methylbenzyl)phenol, DTXSID20886580, NSC 321572, CHEMBL480258, SCHEMBL11087878, BDBM34128, XOVCWYXPFJNQLU-UHFFFAOYSA-N, DTXCID001025904, NSC321572, AKOS025295577, NSC-321572, 6-(1-phenylethyl)-2,4-di-t-butylphenol, DB-302333, NS00066891, 2,4-di-tert-butyl-6-(1-phenylethyl)phenol, 4a, 2,4-Di-tert-butyl-6-(.alpha.-methylbenzyl)phenol, Phenol,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-, Q65653818 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CCcccccc6O))CC)C)C))))CC)C)C)))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-ditert-butyl-6-(1-phenylethyl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Inchi Key | XOVCWYXPFJNQLU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | phenol 2,4-bis(1,1-dimethylethyl)- |
| Esol Class | Poorly soluble |
| Functional Groups | cO |
| Compound Name | Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)- |
| Exact Mass | 310.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 310.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | CC(C1=CC=CC=C1)C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678