Benzyl 2,5-dimethoxybenzoate
PubChem CID: 71327489
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| Compound Synonyms | Benzyl 2,5-dimethoxybenzoate, 90578-39-5, DTXSID00756555, Benzoic acid, 2,5-dimethoxy-, phenylmethyl ester, Benzyl 2,5-dimethoxybenzoic acid, DTXCID50707299, Benzoate, 2,5-dimethoxy-, phenylmethyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6)C=O)OCcccccc6))))))))))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 2,5-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1)c1ccccc1 |
| Inchi Key | DIYALSWQLNYWNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | benzyl 2,5-dimethoxybenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Benzyl 2,5-dimethoxybenzoate |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| 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/C16H16O4/c1-18-13-8-9-15(19-2)14(10-13)16(17)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)OC)C(=O)OCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042114