Methyl 2-(3,5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate
PubChem CID: 54699186
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| Compound Synonyms | Methyl 2-(3,5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate, 13N7RF6M84, EINECS 208-314-1, UNII-13N7RF6M84, 2,4-Hexadienedioic acid, 3,4-dihydroxy-2,5-diphenyl-, mono-gamma-lactone, methyl ester, Vulpinsaure, delta(sup 2(5H),alpha)-furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-, methyl ester, delta2(5H),alpha-Furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-, methyl ester, Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (E)-, (E)-vulpinic acid, methyl (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate, DTXSID501346175, CCG-214570, Q411293, Methyl (2Z)-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)(phenyl)acetate, methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenyl-2-furylidene)-2-phenyl-acetate, methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate, Methyl alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetate |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMZRMXULWNMRAE-ICFOKQHNSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.517 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.71 |
| Compound Name | Methyl 2-(3,5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.821809600000001 |
| Inchi | InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15- |
| Smiles | COC(=O)/C(=C\1/C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients