7-methoxy-2-oxo-2H-chromene-8-carbaldehyde
PubChem CID: 11275724
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| Compound Synonyms | 7-methoxy-2-oxo-2H-chromene-8-carbaldehyde, 7-methoxy-2-oxochromene-8-carbaldehyde, Paniculal, 6724-42-1, 8-formyl-7-methoxycoumarin, AN-668/21246022 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=CccOC))cccc6oc=O)cc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2-oxochromene-8-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | AOXODSXRUFTUGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7-methoxy-8-formyl coumarin, 7-methoxy-8-formylcoumarin, paniculal |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=O, cOC, coc |
| Compound Name | 7-methoxy-2-oxo-2H-chromene-8-carbaldehyde |
| Exact Mass | 204.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.18 |
| 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/C11H8O4/c1-14-9-4-2-7-3-5-10(13)15-11(7)8(9)6-12/h2-6H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C=CC(=O)O2)C=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
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138