Nostoclide II
PubChem CID: 5468143
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| Compound Synonyms | Nostoclide II, Nostoclide 2, (5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one, (5Z)-3-Benzyl-5-((3-Chloro-4-Hydroxyphenyl)Methylidene)-4-Propan-2-Ylfuran-2-One, CHEMBL1972163, CHEBI:209042, DTXSID901047309, NSC665169, NSC-665169, (5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-yluran-2-one, (Z)-3-benzyl-5-(3-chloro-4-hydroxybenzylidene)-4-isopropylfuran-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H19ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJCMKDBQNWQPBT-UNOMPAQXSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.315 |
| Compound Name | Nostoclide II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.102 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 354.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4197646 |
| Inchi | InChI=1S/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12- |
| Smiles | CC(C)C\1=C(C(=O)O/C1=C\C2=CC(=C(C=C2)O)Cl)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all