3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid
PubChem CID: 21626500
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 114590-54-4, (E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid, 3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid, SCHEMBL5790015 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | OCCCCccO5)cCC=CC)C))))ccc6)/C=C/C=O)O)))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Cinnamic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[2-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCO2 |
| Inchi Key | IJQHPPUNNDWTDR-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | artepillin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c/C=C/C(=O)O, cOC |
| Compound Name | 3-[2,3-Dihydro-2-(2-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)benzofuran-5-yl]propenoic acid |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/b7-5+ |
| Smiles | CC(CO)C1CC2=C(O1)C(=CC(=C2)/C=C/C(=O)O)CC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:ISBN:9788185042053