Benzalphthalide, (E)-
PubChem CID: 700611
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| Compound Synonyms | Benzylidenephthalide, Benzalphthalide, (E)-, trans-3-Benzylidenephthalide, UNII-C9E8S3AGYQ, C9E8S3AGYQ, trans-3-(Phenylmethylene)phthalide, 4767-55-9, 1(3H)-Isobenzofuranone, 3-(phenylmethylene)-, (3E)-, 3-Benzylidenephthalide, Escalol 547, NSC 2824, EINECS 209-388-8, (E)-benzalphthalide, BRN 0083797, AI3-17979, 3-(Phenylmethylene)-1(3H)-isobenzofuranone, (e)-3-benzylidenephthalide, 1(3H)-Isobenzofuranane, 3-(phenylmethylene)-, MLS000589956, UNII-N2S40871LM, SCHEMBL5433929, CHEMBL1562463, HMS2533B05, N2S40871LM, AKOS003614531, NCGC00246296-01, SMR000217194, (E)-3-Benzylideneisobenzofuran-1(3H)-one, EC 209-388-8, 5-17-10-00577 (Beilstein Handbook Reference), EN300-13345571, 3-(phenylmethylidene)-1,3-dihydro-2-benzofuran-1-one, Q27275358, 3-[1-Phenyl-meth-(E)-ylidene]-3H-isobenzofuran-1-one |
|---|---|
| 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(CC2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Pulvinones |
| Deep Smiles | O=CO/C=C/cccccc6)))))))/cc5cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OC(CC2CCCCC2)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-benzylidene-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O2 |
| Scaffold Graph Node Bond Level | O=C1OC(=Cc2ccccc2)c2ccccc21 |
| Inchi Key | YRTPZXMEBGTPLM-GXDHUFHOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | benzylidenephthalide |
| Esol Class | Soluble |
| Functional Groups | c/C=C1ccC(=O)O1 |
| Compound Name | Benzalphthalide, (E)- |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+ |
| Smiles | C1=CC=C(C=C1)/C=C/2\C3=CC=CC=C3C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diazotetronic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18758098