Benzofuran, 2-isopropenyl-3-methyl-
PubChem CID: 599058
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| Compound Synonyms | Benzofuran, 2-isopropenyl-3-methyl-, 3-methyl-2-prop-1-en-2-yl-1-benzofuran, 23911-58-2, 2-Isopropenyl-3-methylbenzofuran, Benzofuran, 3-methyl-2-(1-methylethenyl)-, DTXSID60344730, RVQRIJYVLXVGHH-UHFFFAOYSA-N, 2-Isopropenyl-3-methyl-1-benzofuran # |
|---|---|
| Ghose Rule | True |
| 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 |
| Deep Smiles | CC=C)coccc5C))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-prop-1-en-2-yl-1-benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Inchi Key | RVQRIJYVLXVGHH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | benzofuran,3-methyl-2-(-1 methylethenyl) |
| Esol Class | Soluble |
| Functional Groups | cC(=C)C, coc |
| Compound Name | Benzofuran, 2-isopropenyl-3-methyl- |
| Exact Mass | 172.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 172.22 |
| 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/C12H12O/c1-8(2)12-9(3)10-6-4-5-7-11(10)13-12/h4-7H,1H2,2-3H3 |
| Smiles | CC1=C(OC2=CC=CC=C12)C(=C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975