Back to Search
2-(1-Methylethyl)-5-[(1E)-2-Phenylethenyl]-1,3-Benzenediol
CAS: 79338-84-4 | C17H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79338-84-4
Molecular Formula:
C17H18O2
Molecular Mass:
254.33 g/mol
Names and Synonyms:
2-(1-Methylethyl)-5-[(1E)-2-Phenylethenyl]-1,3-Benzenediol
1,3-Benzenediol, 2-(1-methylethyl)-5-[(1E)-2-phenylethenyl]-
1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)-
2-(1-Methylethyl)-5-[(1E)-2-phenylethenyl]-1,3-benzenediol
3,5-Dihydroxy-4-isopropyl-trans-stilbene
WBI 1001
Tapinarof
(E)-2-Isopropyl-5-styrylbenzene-1,3-diol
Identifiers:
SMILES:
CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChI:
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
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 | 254.33 g/mol | CAS Common Chemistry |
| 254.329 g/mol | RDKit | |
| 254.130679816 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(C=CC=2C=CC=CC2)=CC(O)=C1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZISJNXNHJRQYJO-CMDGGOBGSA-N | CAS Common Chemistry |
| Name | 2-(1-Methylethyl)-5-[(1E)-2-phenylethenyl]-1,3-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.391600000000004 | RDKit |
| Molar Refractivity | 79.23060000000002 | RDKit |
