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Molecule
(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
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Basic Information
- CAS Registry Number
- 142569-70-8
- Molecular Formula
- C29H28ClNO2
- Molecular Mass
- 458.00 g/mol
Identifiers
CAS Registry Number
142569-70-8
SMILES
CC(C)(O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChI Key
ZSHIDKYITZZTLA-NDEPHWFRSA-N
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
Names and Synonyms
- (Αs)-Α-[3-[2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-2-(1-Hydroxy-1-Methylethyl)Benzenepropanol Systematic Name
- Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (αS)- Synonym
- Benzenepropanol, α-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-, (S)- Synonym
- (αS)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol Synonym
- (S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.00 g/mol | CAS Common Chemistry |
| 458.0010000000001 g/mol | RDKit | |
| 458.001 g/mol | RDKit | |
| 457.998 g/mol | chempirical lib | |
| 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 |
| 52.82 Ų | chempirical lib | |
| LogP | 6.952200000000007 | RDKit |
| 6.9522 | RDKit | |
| Molar Refractivity | 137.09059999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 457.180856816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 458.00 g/mol. Edit any field — others recompute live.
