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Loureirin A
CAS: 119425-89-7 | C17H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119425-89-7
Molecular Formula:
C17H18O4
Molecular Mass:
286.33 g/mol
Names and Synonyms:
Loureirin A
1-Propanone, 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-
3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone
Loureirin A
4′-Hydroxy-2,4-dimethoxydihydrochalcone
Identifiers:
SMILES:
COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1
InChI:
InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.32700000000006 g/mol | RDKit | |
| 286.120509056 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCC2=CC=C(OC)C=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSAIVLRELNGZEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Loureirin A | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 3.2249000000000017 | RDKit |
| Molar Refractivity | 80.30430000000004 | RDKit |
