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Molecule
Loureirin A
CAS: 119425-89-7 · C17H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119425-89-7
- Molecular Formula
- C17H18O4
- Molecular Mass
- 286.33 g/mol
Identifiers
CAS Registry Number
119425-89-7
SMILES
COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1
InChI Key
RSAIVLRELNGZEY-UHFFFAOYSA-N
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
Names and Synonyms
- Loureirin A Common Name
- 1-Propanone, 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)- Synonym
- 3-(2,4-Dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone Synonym
- Loureirin A Synonym
- 4′-Hydroxy-2,4-dimethoxydihydrochalcone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.33 g/mol | CAS Common Chemistry |
| 286.32700000000006 g/mol | RDKit | |
| 286.327 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 |
| 55.76 Ų | RDKit | |
| LogP | 3.2249000000000017 | RDKit |
| 3.2249 | RDKit | |
| Molar Refractivity | 80.30430000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 286.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 286.33 g/mol. Edit any field — others recompute live.
