3-Phenyl-1H-2-benzopyran-1-one
PubChem CID: 334102
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| Compound Synonyms | 3-Phenyl-1H-isochromen-1-one, 4809-08-9, 3-phenylisochromen-1-one, 3-Phenyl-1H-2-benzopyran-1-one, CHEMBL2140153, 3-phenylisocoumarin, NSC338456, 3-phenyl-isochromen-1-one, MLS002391816, F3159-0080, SCHEMBL6827276, DTXSID60319004, GDHDASZYFUIDMH-UHFFFAOYSA-N, 3-Phenyl-1H-isochromen-1-one #, 1-Oxo-3-phenyl-1H-benzo(c)pyran, BDBM50207306, STK039160, 1H-2-benzopyran-1-one, 3-phenyl-, AKOS005382838, CCG-324136, HS-4510, NSC-338456, SMR001355781, 659-918-0, InChI=1/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | O=cocccc6cccc6)))))))cccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O2 |
| Scaffold Graph Node Bond Level | O=c1oc(-c2ccccc2)cc2ccccc12 |
| Inchi Key | GDHDASZYFUIDMH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-phenylisocoumarin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, coc |
| Compound Name | 3-Phenyl-1H-2-benzopyran-1-one |
| Exact Mass | 222.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.24 |
| 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/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H |
| Smiles | C1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=O)O2 |
| 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 Hydrangea Macrophylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18758098