Ethyl 4-ethoxybenzoate
PubChem CID: 90232
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| Compound Synonyms | Ethyl 4-ethoxybenzoate, 23676-09-7, Benzoic acid, 4-ethoxy-, ethyl ester, 4-Ethoxybenzoic Acid Ethyl Ester, 4-Ethoxy ethylbenzoate, Ethyl p-ethoxybenzoate, Ethyl para-ethoxybenzoate, EINECS 245-818-0, Benzoic acid, p-ethoxy-, ethyl ester, NSC 405367, AI3-20315, DTXSID6073443, NSC-405367, 4-ethoxyethylbenzoate, ethyl-4-ethoxybenzoate, MFCD00009116, 4-Ethoxybenzoic acid-ethyl ester, Ethoxy 4-etob, Ethyl4-ethoxybenzoate, p-ethoxyethyl benzoate, Ethyl 4-ethoxybenzoic acid, TD66HNX95X, SCHEMBL76052, DTXCID0036922, 4-ethoxy-benzoic acid ethyl ester, CHEBI:170059, Ethyl 4-ethoxybenzoate, AldrichCPR, NSC405367, AKOS008948320, CS-W015740, DS-4087, FE70752, s11883, AC-19626, DB-046217, E0524, NS00010759, EN300-7404290, Z53835769, 245-818-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCOcccccc6))C=O)OCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-ethoxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HRAQMGWTPNOILP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Ethyl 4-ethoxybenzoic acid, Ethoxy 4-etob, ethyl-4-ethoxy benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Ethyl 4-ethoxybenzoate |
| Kingdom | Organic compounds |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3 |
| Smiles | CCOC1=CC=C(C=C1)C(=O)OCC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637