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Molecule
Methyl (Αe)-2-[(6-Chloro-4-Pyrimidinyl)Oxy]-Α-(Methoxymethylene)Benzeneacetate
CAS: 131860-97-4 · C15H13ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131860-97-4
- Molecular Formula
- C15H13ClN2O4
- Molecular Mass
- 320.73 g/mol
Identifiers
CAS Registry Number
131860-97-4
SMILES
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChI Key
YRYZZSRRDCTETP-DHZHZOJOSA-N
InChI
InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
Names and Synonyms
- Methyl (Αe)-2-[(6-Chloro-4-Pyrimidinyl)Oxy]-Α-(Methoxymethylene)Benzeneacetate Systematic Name
- Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)-, methyl ester, (αE)- Synonym
- Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)-, methyl ester, (E)- Synonym
- Methyl (αE)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate Synonym
- Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxypropenoate Synonym
- Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate Synonym
- Methyl (E)-2-[2-[6-chloropyrimidin-4-yloxy]phenyl]-3-methoxyacrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.73 g/mol | CAS Common Chemistry |
| 320.732 g/mol | RDKit | |
| 320.729 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(=COC)C=1C=CC=CC1OC=2N=CN=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=YRYZZSRRDCTETP-DHZHZOJOSA-N | CAS Common Chemistry |
| Name | Methyl (αE)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.54 Ų | RDKit |
| 69.48 Ų | chempirical lib | |
| LogP | 3.082600000000001 | RDKit |
| 3.0826 | RDKit | |
| Molar Refractivity | 80.56000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 320.0563845760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
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MW = 320.73 g/mol. Edit any field — others recompute live.
