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Elubiol
CAS: 67914-69-6 | C27H30Cl2N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67914-69-6
Molecular Formula:
C27H30Cl2N4O5
Molecular Mass:
561.47 g/mol
Names and Synonyms:
Elubiol
1-Piperazinecarboxylic acid, 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, ethyl ester, rel-
1-Piperazinecarboxylic acid, 4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, ethyl ester, cis-
R 41300
Elubiol
Dichlorophenyl imidazoldioxolan
Identifiers:
SMILES:
CCOC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChI:
InChI=1/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.47 g/mol | CAS Common Chemistry |
| 561.4660000000001 g/mol | RDKit | |
| 560.1593254200001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEVFSWCSRVJBSM-AACMFKIINA-N | CAS Common Chemistry |
| Name | Elubiol | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 78.29 Ų | RDKit |
| LogP | 4.815800000000004 | RDKit |
| Molar Refractivity | 143.9369999999998 | RDKit |
