p-Hydroxybenzylmethylether
PubChem CID: 23050675
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| Compound Synonyms | p-hydroxybenzylmethylether, SCHEMBL8389404 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | Occcccc6))CCOCCcccccc6))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CCOCCC2CCCCC2)CC1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-[2-(4-hydroxyphenyl)ethoxy]ethyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O3 |
| Scaffold Graph Node Bond Level | c1ccc(CCOCCc2ccccc2)cc1 |
| Inchi Key | IGCQTZQTGKNFLX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | p-hydroxybenzylmethyl-ether, p-hydroxybenzylmethylether |
| Esol Class | Soluble |
| Functional Groups | COC, cO |
| Compound Name | p-Hydroxybenzylmethylether |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18O3/c17-15-5-1-13(2-6-15)9-11-19-12-10-14-3-7-16(18)8-4-14/h1-8,17-18H,9-12H2 |
| Smiles | C1=CC(=CC=C1CCOCCC2=CC=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
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