Back to Search
Molecule
Benzoic Acid, 4-Bromo-2-(1H-Pyrrolo[2,3-B]Pyridin-5-Yloxy)-, 1,1-Dimethylethyl Ester
CAS: 1628047-84-6 · C18H17BrN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1628047-84-6
- Molecular Formula
- C18H17BrN2O3
- Molecular Mass
- 389.25 g/mol
Identifiers
CAS Registry Number
1628047-84-6
SMILES
CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1c[nH]c2nccc-2c1
InChI Key
QTUZSJSEZUZNAS-UHFFFAOYSA-N
InChI
InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)
Names and Synonyms
- Benzoic Acid, 4-Bromo-2-(1H-Pyrrolo[2,3-B]Pyridin-5-Yloxy)-, 1,1-Dimethylethyl Ester Synonym
- Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, 1,1-dimethylethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.25 g/mol | CAS Common Chemistry |
| 389.2490000000001 g/mol | RDKit | |
| 389.249 g/mol | RDKit | |
| 390.257 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(Br)C=C1OC=2C=NC=3NC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QTUZSJSEZUZNAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.21000000000001 Ų | RDKit |
| 64.21 Ų | RDKit | |
| 59.89 Ų | chempirical lib | |
| LogP | 5.024600000000004 | RDKit |
| 5.0246 | RDKit | |
| Molar Refractivity | 94.59420000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 388.0422545040001 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 = 389.25 g/mol. Edit any field — others recompute live.
