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Molecule
Methyl (E)-2-[3-[3-[2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-3-Oxopropyl]Benzoate
CAS: 149968-11-6 · C28H22ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149968-11-6
- Molecular Formula
- C28H22ClNO3
- Molecular Mass
- 455.94 g/mol
Identifiers
CAS Registry Number
149968-11-6
SMILES
COC(=O)c1ccccc1CCC(=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChI Key
INXATVZSQVIIHJ-NTEUORMPSA-N
InChI
InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+
Names and Synonyms
- Methyl (E)-2-[3-[3-[2-(7-Chloro-2-Quinolinyl)Ethenyl]Phenyl]-3-Oxopropyl]Benzoate Systematic Name
- Benzoic acid, 2-[3-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester Synonym
- Benzoic acid, 2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester, (E)- Synonym
- Methyl (E)-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate Synonym
- Methyl (E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.94 g/mol | CAS Common Chemistry |
| 455.94100000000003 g/mol | RDKit | |
| 455.941 g/mol | RDKit | |
| 455.938 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1CCC(=O)C=2C=CC=C(C=CC=3N=C4C=C(Cl)C=CC4=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=INXATVZSQVIIHJ-NTEUORMPSA-N | CAS Common Chemistry |
| Name | Methyl (E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 56.260000000000005 Ų | RDKit |
| 56.26 Ų | RDKit | |
| 55.73 Ų | chempirical lib | |
| LogP | 6.660700000000005 | RDKit |
| 6.6607 | RDKit | |
| Molar Refractivity | 132.55599999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1071 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 455.128821244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 455.94 g/mol. Edit any field — others recompute live.
