5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran
PubChem CID: 617473
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| Compound Synonyms | Isoparvifuran, 5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran, 6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol, DGWJMRXLDPVLRI-UHFFFAOYSA-N, 6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC32)CC1 |
| Deep Smiles | COcccoccc5cc9O))))cccccc6)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC32)CC1 |
| Classyfire Subclass | Phenylbenzofurans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | c1ccc(-c2coc3ccccc23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGWJMRXLDPVLRI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -5.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.698 |
| Synonyms | isoparvifuran |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | 5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| 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 |
| Esol | -4.369877526315789 |
| Inchi | InChI=1S/C16H14O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-9,17H,1-2H3 |
| Smiles | CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114