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Molecule
Bibr 1532
CAS: 321674-73-1 · C21H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 321674-73-1
- Molecular Formula
- C21H17NO3
- Molecular Mass
- 331.37 g/mol
Identifiers
CAS Registry Number
321674-73-1
SMILES
C/C(=CC(O)=Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChI Key
PGFQXGLPJUCTOI-WYMLVPIESA-N
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+
Names and Synonyms
- Bibr 1532 Common Name
- Benzoic acid, 2-[[(2E)-3-(2-naphthalenyl)-1-oxo-2-buten-1-yl]amino]- Synonym
- Benzoic acid, 2-[[(2E)-3-(2-naphthalenyl)-1-oxo-2-butenyl]amino]- Synonym
- 2-[[(2E)-3-(2-Naphthalenyl)-1-oxo-2-buten-1-yl]amino]benzoic acid Synonym
- BIBR 1532 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.37 g/mol | CAS Common Chemistry |
| 331.37100000000004 g/mol | RDKit | |
| 331.371 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 |
| 5.2295 | RDKit | |
| Molar Refractivity | 100.72410000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 331.120843404 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 |
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200 ppm
180
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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 = 331.37 g/mol. Edit any field — others recompute live.
