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(Αs)-Α-[3-[2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-2-(1-Hydroxy-1-Methylethyl)Benzenepropanol
CAS: 142569-70-8 | C29H28ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142569-70-8
Molecular Formula:
C29H28ClNO2
Molecular Mass:
458.00 g/mol
Names and Synonyms:
(Αs)-Α-[3-[2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-2-(1-Hydroxy-1-Methylethyl)Benzenepropanol
Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (αS)-
Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (S)-
(αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol
(S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol
Identifiers:
SMILES:
CC(C)(O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChI:
InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/t28-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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 | 458.00 g/mol | CAS Common Chemistry |
| 458.0010000000001 g/mol | RDKit | |
| 457.180856816 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=CC=C(N=C2C1)C=CC3=CC=CC(=C3)C(O)CCC=4C=CC=CC4C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/t28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSHIDKYITZZTLA-NDEPHWFRSA-N | CAS Common Chemistry |
| Name | (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 6.952200000000007 | RDKit |
| Molar Refractivity | 137.09059999999988 | RDKit |
