F 1375
PubChem CID: 197836
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| Compound Synonyms | 5982-23-0, 3-(2-carboxybenzyl)isocoumarin, F 1375, Benzoic acid, 2-((1-oxo-1H-2-benzopyran-3-yl)methyl)-, (Carboxy-2' benzyl)-3 isocoumarine [French], 2-[(1-oxoisochromen-3-yl)methyl]benzoic acid, (Carboxy-2' benzyl)-3 isocoumarine, alpha-(1-Oxo-1H-2-benzopyran-3-yl)-o-toluic acid, DTXSID70208551, F-1375, o-Toluic acid, alpha-(1-oxo-1H-2-benzopyran-3-yl)-, F1375, DTXCID20131042, DB-314444, 2-[(1-oxo-1 h -isochromen-3-yl)methyl]benzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | OC=O)cccccc6Ccccccccc6c=O)o%10 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OC(CC2CCCCC2)CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1-oxoisochromen-3-yl)methyl]benzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O4 |
| Scaffold Graph Node Bond Level | O=c1oc(Cc2ccccc2)cc2ccccc12 |
| Inchi Key | GCFOLLWPQAGLCM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-(but-trans-1-ynyl)-isocoumarin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)O, coc |
| Compound Name | F 1375 |
| Exact Mass | 280.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.27 |
| 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/C17H12O4/c18-16(19)14-7-3-1-5-11(14)9-13-10-12-6-2-4-8-15(12)17(20)21-13/h1-8,10H,9H2,(H,18,19) |
| Smiles | C1=CC=C2C(=C1)C=C(OC2=O)CC3=CC=CC=C3C(=O)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 Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279