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Molecule
N,N′-Trans-1,4-Cyclohexanediylbis[2-(4-Chlorophenoxy)Acetamide]
CAS: 1597403-47-8 · C22H24Cl2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1597403-47-8
- Molecular Formula
- C22H24Cl2N2O4
- Molecular Mass
- 451.35 g/mol
Identifiers
CAS Registry Number
1597403-47-8
SMILES
OC(COc1ccc(Cl)cc1)=N[C@H]1CC[C@H](N=C(O)COc2ccc(Cl)cc2)CC1
InChI Key
HJGMCDHQPXTGAV-IYARVYRRNA-N
InChI
InChI=1/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
Names and Synonyms
- N,N′-Trans-1,4-Cyclohexanediylbis[2-(4-Chlorophenoxy)Acetamide] Synonym
- Acetamide, N,N′-trans-1,4-cyclohexanediylbis[2-(4-chlorophenoxy)- Synonym
- N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide] Synonym
- SMDC 750213 Synonym
- ISRIB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.35 g/mol | CAS Common Chemistry |
| 451.35000000000025 g/mol | RDKit | |
| 451.344 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CCC(NC(=O)COC2=CC=C(Cl)C=C2)CC1)COC3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18- | CAS Common Chemistry |
| InChI Key | InChIKey=HJGMCDHQPXTGAV-IYARVYRRNA-N | CAS Common Chemistry |
| Name | N,N′-trans-1,4-Cyclohexanediylbis[2-(4-chlorophenoxy)acetamide] | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.64 Ų | RDKit |
| LogP | 5.675400000000004 | RDKit |
| 5.6754 | RDKit | |
| Molar Refractivity | 120.06560000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 450.11131260799993 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 |
|---|
200 ppm
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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 = 451.35 g/mol. Edit any field — others recompute live.
