4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)-
PubChem CID: 6440605
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| Compound Synonyms | 78214-14-9, Avenalumin II, 4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)-, CHEBI:173978, 2-[(E)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccccc6)/C=C/cncccccc6c=O)o%10 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzoxazines |
| Scaffold Graph Node Level | OC1OC(CCC2CCCCC2)NC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO3 |
| Scaffold Graph Node Bond Level | O=c1oc(C=Cc2ccccc2)nc2ccccc12 |
| Inchi Key | NODJLUIXDICTEH-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | avenalumin ii |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/c, c=O, cOC, cnc, coc |
| Compound Name | 4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)- |
| Exact Mass | 279.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9+ |
| Smiles | COC1=CC=CC(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481