Back to Search
Molecule
1,1′-[4,6-Dihydroxy-5-(2-Propen-1-Yl)-1,3-Phenylene]Bis[1-Phenylmethanone]
CAS: 102593-74-8 · C23H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102593-74-8
- Molecular Formula
- C23H18O4
- Molecular Mass
- 358.39 g/mol
Identifiers
CAS Registry Number
102593-74-8
SMILES
C=CCc1c(O)c(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1O
InChI Key
FSYGSBMXRNPJAD-UHFFFAOYSA-N
InChI
InChI=1S/C23H18O4/c1-2-9-17-22(26)18(20(24)15-10-5-3-6-11-15)14-19(23(17)27)21(25)16-12-7-4-8-13-16/h2-8,10-14,26-27H,1,9H2
Names and Synonyms
- 1,1′-[4,6-Dihydroxy-5-(2-Propen-1-Yl)-1,3-Phenylene]Bis[1-Phenylmethanone] Systematic Name
- Methanone, 1,1′-[4,6-dihydroxy-5-(2-propen-1-yl)-1,3-phenylene]bis[1-phenyl- Synonym
- Resorcinol, 2-allyl-4,6-dibenzoyl- Synonym
- Methanone, [4,6-dihydroxy-5-(2-propenyl)-1,3-phenylene]bis[phenyl- Synonym
- 1,1′-[4,6-Dihydroxy-5-(2-propen-1-yl)-1,3-phenylene]bis[1-phenylmethanone] Synonym
- 2-Allyl-4,6-dibenzoylresorcinol Synonym
- (5-Benzoyl-2,4-dihydroxy-3-prop-2-enylphenyl)-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.39300000000003 g/mol | RDKit | |
| 358.393 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=C(C(=O)C=3C=CC=CC3)C(O)=C(C2O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C23H18O4/c1-2-9-17-22(26)18(20(24)15-10-5-3-6-11-15)14-19(23(17)27)21(25)16-12-7-4-8-13-16/h2-8,10-14,26-27H,1,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSYGSBMXRNPJAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[4,6-Dihydroxy-5-(2-propen-1-yl)-1,3-phenylene]bis[1-phenylmethanone] | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.288300000000003 | RDKit |
| 4.2883 | RDKit | |
| Molar Refractivity | 103.42160000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0435 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 358.12050905599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 358.39 g/mol. Edit any field — others recompute live.
