Phenethyl 2-furoate
PubChem CID: 251531
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| Compound Synonyms | Phenethyl 2-furoate, 7149-32-8, 2-Furoic acid, phenethyl ester, 2-Phenylethyl 2-furoate, beta-Phenylethyl furoate, 2-phenylethyl furan-2-carboxylate, phenethyl furoate, 2-Furancarboxylic acid, 2-phenylethyl ester, 2-Phenylethyl 2-furancarboxylate, phenylethyl 2-furoate, FEMA No. 2865, VWX2P7Q8FZ, 2-Furancarboxylic acid,2-phenylethyl ester, UNII-VWX2P7Q8FZ, AI3-36016, NSC 72034, phenethyl furan-2-carboxylate, NSC-72034, DTXSID90221707, .BETA.-PHENYLETHYL FUROATE, PHENETHYL 2-FUROATE [FHFI], b-Phenylethyl Furoate, 2-Furanecarboxylic acid, 2-phenylethyl ester, 2-Phenylethyl furoate, 2-Phenylethyl 2-furoate #, SCHEMBL1532806, Phenethyl 2-furoate, >=98%, FEMA 2865, 2-phenylethyl uran-2-carboxylate, DTXCID80144198, CHEBI:174094, NSC72034, FP70974, NS00124694, Q27292057, 639-136-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCC1 |
| Deep Smiles | O=Ccccco5)))))OCCcccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Furans |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CCCO1 |
| Classyfire Subclass | Furoic acid and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl furan-2-carboxylate |
| Class | Furans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furoic acid and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O3 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccccc1)c1ccco1 |
| Inchi Key | QKPSYARWSBJEDY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Furancarboxylic acid, 2-phenylethyl ester, 2-Furanecarboxylic acid, 2-phenylethyl ester, 2-Furoic acid, phenethyl ester, 2-Phenylethyl 2-furancarboxylate, 2-Phenylethyl 2-furoate, Beta-phenylethyl furoate, FEMA 2865, Phenethyl 2-furoate, 2-Phenylethyl 2-furancarboxylic acid, beta-Phenylethyl furoate, 2-Phenylethyl furan-2-carboxylic acid, 2-phenylethyl 2-furoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, coc |
| Compound Name | Phenethyl 2-furoate |
| Kingdom | Organic compounds |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 |
| Smiles | C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furoic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 3. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580