2-(3-Phenyl-1-propyn-1-yl)furan
PubChem CID: 164634
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Carlina oxide, 502-22-7, 2-(3-phenylprop-1-ynyl)furan, 2-(3-phenylprop-1-yn-1-yl)furan, Furan, 2-(3-phenyl-1-propynyl)-, 2-(3-Phenyl-1-propyn-1-yl)furan, 2-(3-Phenyl-1-propyn-1-yl)-furan, 2-(3-Phenyl-1-propynyl)-furan, AC1L4V5J, AC1Q28AJ, benzyl 2-furylacetylene, SureCN11272511, CHEBI:3420, SCHEMBL11272511, EX-A7842K, DTXSID80198237, AAA50222, AKOS028111351, HY-W643128, AS-59276, DB-148180, CS-0727417, C08399, F95312, Q27106067 |
|---|---|
| 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 | C1CCC(CCCC2CCCC2)CC1 |
| Deep Smiles | cccccc6))CC#Ccccco5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-phenylprop-1-ynyl)furan |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O |
| Scaffold Graph Node Bond Level | C(#Cc1ccco1)Cc1ccccc1 |
| Inchi Key | ICRHFCVRNWSKQH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | benzyl 2-furylacetylene |
| Esol Class | Soluble |
| Functional Groups | cC#CC, coc |
| Compound Name | 2-(3-Phenyl-1-propyn-1-yl)furan |
| Exact Mass | 182.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.22 |
| 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/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2 |
| Smiles | C1=CC=C(C=C1)CC#CC2=CC=CO2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700696