(4Z)-2-tert-butyl-4-[[5-[(Z)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-chlorophenyl)methyl]furan-2-yl]-(4-chlorophenyl)methylidene]-6-methylcyclohexa-2,5-dien-1-one
PubChem CID: 60024406
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-2-tert-butyl-4-[[5-[(Z)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-chlorophenyl)methyl]furan-2-yl]-(4-chlorophenyl)methylidene]-6-methylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C40H38Cl2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJBLVNQTUATOGV-FWQLXOFSSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.5 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.775 |
| Compound Name | (4Z)-2-tert-butyl-4-[[5-[(Z)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-chlorophenyl)methyl]furan-2-yl]-(4-chlorophenyl)methylidene]-6-methylcyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 637.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.079466955555555 |
| Inchi | InChI=1S/C40H38Cl2O3/c1-23-19-27(21-31(37(23)43)39(3,4)5)35(25-9-13-29(41)14-10-25)33-17-18-34(45-33)36(26-11-15-30(42)16-12-26)28-20-24(2)38(44)32(22-28)40(6,7)8/h9-22H,1-8H3/b35-27-,36-28- |
| Smiles | CC1=C/C(=C(/C2=CC=C(O2)/C(=C/3\C=C(C(=O)C(=C3)C)C(C)(C)C)/C4=CC=C(C=C4)Cl)\C5=CC=C(C=C5)Cl)/C=C(C1=O)C(C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients