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Molecule
Phthaloylamlodipine
CAS: 88150-62-3 · C28H27ClN2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88150-62-3
- Molecular Formula
- C28H27ClN2O7
- Molecular Mass
- 538.98 g/mol
Identifiers
CAS Registry Number
88150-62-3
SMILES
CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChI Key
AHHPZGUFLGCZCF-UHFFFAOYSA-N
InChI
InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3
Names and Synonyms
- Phthaloylamlodipine Common Name
- 3,5-Pyridinedicarboxylic acid, 4-(2-chlorophenyl)-2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethoxy]methyl]-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester Synonym
- 4-(2-Chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine Synonym
- Phthaloylamlodipine Synonym
- Phthalimidoamlodipine Synonym
- 4-(2-Chloroethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-((2-phthalimidoethoxy)methyl)-1,4-dihydropyridine Synonym
- 3-Ethyl 5-methyl 4-(2-chlorophenyl)-2-[[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.98 g/mol | CAS Common Chemistry |
| 538.9840000000003 g/mol | RDKit | |
| 538.984 g/mol | RDKit | |
| 538.981 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN3C(=O)C=4C=CC=CC4C3=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHHPZGUFLGCZCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phthaloylamlodipine | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.24 Ų | RDKit |
| 111.01 Ų | chempirical lib | |
| LogP | 3.6038000000000014 | RDKit |
| 3.6038 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 138.3316999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 538.150678884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 538.98 g/mol. Edit any field — others recompute live.
