4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)-
PubChem CID: 135764904
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| Compound Synonyms | 78214-15-0, Avenalumin III, 4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)-, CHEBI:168448, 2-[4-(4-Hydroxyphenyl)-1,3-butadienyl]-4H-3,1-benzoxazin-4-one, 2-[(1E,3E)-4-(4-hydroxyphenyl)buta-1,3-dienyl]-3,1-benzoxazin-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCCCC2CCCCC2)CC2CCCCC12 |
| Deep Smiles | Occcccc6))/C=C/C=C/cncccccc6c=O)o%10 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzoxazines |
| Scaffold Graph Node Level | OC1OC(CCCCC2CCCCC2)NC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,3E)-4-(4-hydroxyphenyl)buta-1,3-dienyl]-3,1-benzoxazin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H13NO3 |
| Scaffold Graph Node Bond Level | O=c1oc(C=CC=Cc2ccccc2)nc2ccccc12 |
| Inchi Key | ASJBOIQMTVOWBG-LZSLGQGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | avenalumin iii |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C=C/c, c=O, cO, cnc, coc |
| Compound Name | 4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)- |
| Exact Mass | 291.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4+ |
| Smiles | C1=CC=C2C(=C1)C(=O)OC(=N2)/C=C/C=C/C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172360481