8-(1-Chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxycoumarin
PubChem CID: 183084
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| Compound Synonyms | Chloculol, 131652-35-2, 8-(1-Chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxycoumarin, 8-(1-chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one, DTXSID70927311, GFA65235, AKOS022184914, 2H-1-Benzopyran-2-one, 8-(1-chloro-2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-, 8-(1-Chloro-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CCC=C)C))O))Cl)))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(1-chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H15ClO4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | HROGOCUMIJWOHN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chloculol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CCl, CO, c=O, cOC, coc |
| Compound Name | 8-(1-Chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxycoumarin |
| Exact Mass | 294.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.066 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.73 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3 |
| Smiles | CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
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