4,7-Dimethylbenzofuran
PubChem CID: 33109
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| Compound Synonyms | 4,7-DIMETHYLBENZOFURAN, Benzofuran, 4,7-dimethyl-, 28715-26-6, 4,7-Dimethyl-1-benzofuran, UNII-VZF5S5L4YY, VZF5S5L4YY, EINECS 249-184-6, DTXSID00182875, SCHEMBL806473, 4,7-Dimethyl-1-benzofuran #, CHEBI:89720, DTXCID40105366, AKOS026733690, AS-80803, NS00028529, E77580, Q27161910, 249-184-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | Ccccccc6occ5)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-1-benzofuran |
| Prediction Hob | 1.0 |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFXVPEGRXODMIQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.037 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.49 |
| Synonyms | 4,7-dimethylbenzofuran |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 4,7-Dimethylbenzofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2733263454545454 |
| Inchi | InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3 |
| Smiles | CC1=C2C=COC2=C(C=C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzofurans |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 2. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all