1-[2-(4-Hydroxyphenyl)ethynyl]-9,9-Bis(4-Methoxyphenyl)-7-Oxidanyl-Fluorene-2-Carbaldehyde
PubChem CID: 76283664
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| Compound Synonyms | CHEMBL4460827, 1-[2-(4-Hydroxyphenyl)ethynyl]-9,9-Bis(4-Methoxyphenyl)-7-Oxidanyl-Fluorene-2-Carbaldehyde, Selaginpulvilin K, BDBM50510079, J20 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)fluorene-2-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Target Id | NPT1464 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C36H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTTATNZIWSODLT-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1-[2-(4-Hydroxyphenyl)ethynyl]-9,9-Bis(4-Methoxyphenyl)-7-Oxidanyl-Fluorene-2-Carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 538.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.046477214634146 |
| Inchi | InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2(C3=C(C=CC(=C3)O)C4=C2C(=C(C=C4)C=O)C#CC5=CC=C(C=C5)O)C6=CC=C(C=C6)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients