Back to Search
Molecule
Lenvatinib
CAS: 417716-92-8 · C21H19ClN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 417716-92-8
- Molecular Formula
- C21H19ClN4O4
- Molecular Mass
- 426.86 g/mol
Identifiers
CAS Registry Number
417716-92-8
SMILES
COc1cc2nccc(Oc3ccc(NC(O)=NC4CC4)c(Cl)c3)c2cc1C(=N)O
InChI Key
WOSKHXYHFSIKNG-UHFFFAOYSA-N
InChI
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
Names and Synonyms
- Lenvatinib Common Name
- 6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy- Synonym
- 4-[3-Chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide Synonym
- E 7080 Synonym
- Lenvatinib Synonym
- ER 203492-00 Synonym
- Lenvanix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.86 g/mol | CAS Common Chemistry |
| 426.86000000000024 g/mol | RDKit | |
| 426.857 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CC=2C(=NC=CC2OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) | CAS Common Chemistry |
| InChI Key | InChIKey=WOSKHXYHFSIKNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lenvatinib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.05 Ų | RDKit |
| LogP | 5.060770000000003 | RDKit |
| 5.0608 | RDKit | |
| Molar Refractivity | 115.98700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 426.109482768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 426.86 g/mol. Edit any field — others recompute live.
