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Bibr 1532
CAS: 321674-73-1 | C21H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
321674-73-1
Molecular Formula:
C21H17NO3
Molecular Mass:
331.37 g/mol
Names and Synonyms:
Bibr 1532
Benzoic acid, 2-[[(2E)-3-(2-naphthalenyl)-1-oxo-2-buten-1-yl]amino]-
Benzoic acid, 2-[[(2E)-3-(2-naphthalenyl)-1-oxo-2-butenyl]amino]-
2-[[(2E)-3-(2-Naphthalenyl)-1-oxo-2-buten-1-yl]amino]benzoic acid
BIBR 1532
Identifiers:
SMILES:
C/C(=CC(O)=Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChI:
InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
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 | 331.37 g/mol | CAS Common Chemistry |
| 331.37100000000004 g/mol | RDKit | |
| 331.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC(=O)C=C(C=2C=CC=3C=CC=CC3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=PGFQXGLPJUCTOI-WYMLVPIESA-N | CAS Common Chemistry |
| Name | BIBR 1532 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 5.229500000000003 | RDKit |
| Molar Refractivity | 100.72410000000004 | RDKit |
