4',6-Dichloroflavan
PubChem CID: 126331
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| Compound Synonyms | 4',6-Dichloroflavan, 73110-56-2, BW683C, BW-683C, 2H-1-Benzopyran, 6-chloro-2-(4-chlorophenyl)-3,4-dihydro-, 6,4'-Dichloroflavan, BW 683C, BW 683C77, 6,4'-Dichloroflavan, BW 683C, BRN 5750146, 3,4-Dihydro-6-chloro-2-(4-chlorophenyl)-2H-1-benzopyran, CHEMBL29441, SCHEMBL4461737, DTXSID80993860, 2H-1-Benzopyran, 3,4-dihydro-6-chloro-2-(4-chlorophenyl)-, 6-chloro-2-(4-chlorophenyl)chromane, 6-CHLORO-2-(4-CHLOROPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | Clcccccc6))CCCccO6)cccc6)Cl |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-chromene |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H12Cl2O |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDNAQQJUMPVRGM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -2.861 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.378 |
| Synonyms | flavan,6,4'-dichloro |
| Esol Class | Moderately soluble |
| Functional Groups | cCl, cOC |
| Compound Name | 4',6-Dichloroflavan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.027 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 279.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.104062533333333 |
| Inchi | InChI=1S/C15H12Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14H,3,7H2 |
| Smiles | C1CC2=C(C=CC(=C2)Cl)OC1C3=CC=C(C=C3)Cl |
| Nring | 11.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavans |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all