3,4-Methylenedioxy-2',4'-dimethoxychalcone
PubChem CID: 5319619
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| Compound Synonyms | 151703-89-8, 3,4-Methylenedioxy-2',4'-dimethoxychalcone, (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one, CHEMBL1945702, (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one, 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one, MFCD00220706, SCHEMBL3191606, SCHEMBL3191621, XMQLRMQKCIIQEY-XVNBXDOJSA-N, BDBM50363137, LMPK12120117, AB00080179-01, SR-01000204123, SR-01000204123-1, (2E)-3-(1,3-Benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one, (e)-1-(3,4-methylenedioxyphenyl)-3-(2,4-dimethoxyphenyl)prop-1-en-3-one, (E)-3-(benzo[d][1,3]dioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P9WIA1, P96830 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMQLRMQKCIIQEY-XVNBXDOJSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.645 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.436 |
| Compound Name | 3,4-Methylenedioxy-2',4'-dimethoxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.005977156521739 |
| Inchi | InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+ |
| Smiles | COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all