Isophthalide
PubChem CID: 68382
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| Compound Synonyms | 2-Coumaranone, 553-86-6, Benzofuran-2(3H)-one, 2(3H)-Benzofuranone, 3H-benzofuran-2-one, Benzofuran-2-one, Benzofuranone, Isophthalide, (3H)-Benzofuran-2-one, 3H-1-benzofuran-2-one, Isocoumaranone, 2-Benzofuranone, 2-Coumarotioiie, 2,3-dihydrobenzofuran-2-one, CUMARANONE, 2-COUMARONE, 4K47Z4Q1E7, EINECS 209-052-0, MFCD00005856, NSC-227414, AI3-36067, CHEMBL284584, DTXSID70203829, EC 209-052-0, BENZO(B)FURAN-2(3H)-ONE, NSC 227414, 1-Benzofuran-2(3H)-one, benzo[b]furan-2(3H)-one, BENZENEACETIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE, ACETIC ACID, (O-HYDROXYPHENYL)-, .GAMMA.-LACTONE, UNII-4K47Z4Q1E7, 2,3-dihydro-1-benzofuran-2-one, NSC227414, 2-Coumaranone, 97%, SCHEMBL44758, 2,3-dihydro-2-benzofuranone, 1-Benzofuran-2(3H)-one #, DTXCID50126320, CS-M0764, BDBM50029069, AKOS009031219, 2-coumaranone, (3h)-benzofuran-2-one, AS-18012, SY038967, DB-022573, C1445, NS00007800, EN300-21214, A26517, L10016, BENZENEACETIC ACID, 2-HYDROXY-, GAMMA-LACTONE, Q27259814, ACETIC ACID, (O-HYDROXYPHENYL)-, GAMMA-LACTONE, 2-Coumaranone, 2,3-Dihydrobenzofuran-2-one, 2(3H)-benzofuranone, 209-052-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | O=CCccO5)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3H-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H6O2 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2O1 |
| Inchi Key | ACZGCWSMSTYWDQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | benzofuranone |
| Esol Class | Very soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Isophthalide |
| Exact Mass | 134.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 134.13 |
| 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/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 |
| Smiles | C1C2=CC=CC=C2OC1=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 Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205