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Molecule
2-[4-(Diethylamino)-2-Hydroxybenzoyl]Benzoic Acid
CAS: 5809-23-4 · C18H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5809-23-4
- Molecular Formula
- C18H19NO4
- Molecular Mass
- 313.35 g/mol
Identifiers
CAS Registry Number
5809-23-4
SMILES
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChI Key
FQNKTJPBXAZUGC-UHFFFAOYSA-N
InChI
InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
Names and Synonyms
- 2-[4-(Diethylamino)-2-Hydroxybenzoyl]Benzoic Acid Systematic Name
- Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]- Synonym
- Benzoic acid, o-[4-(diethylamino)salicyloyl]- Synonym
- 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid Synonym
- o-[2-Hydroxy-4-(diethylamino)benzoyl]benzoic acid Synonym
- 2′-Carboxy-4-(diethylamino)-2-hydroxybenzophenone Synonym
- 4-(Diethylamino)-2-hydroxy-2′-carboxybenzophenone Synonym
- o-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid Synonym
- 1-(2-Carboxybenzoyl)-4-(diethylamino)-2-hydroxybenzene Synonym
- 2-[2-Hydroxy-4-(diethylamino)benzoyl]benzoic acid Synonym
- 4-(2-Carboxybenzoyl)-N,N-diethyl-3-hydroxyaniline Synonym
- 2-Hydroxy-4-(diethylamino)-2′-carboxybenzophenone Synonym
- 4-N,N-Diethylamino-2-hydroxy-2′-carboxybenzophenone Synonym
- NSC 625797 Synonym
- 2-Carboxyl-4′-diethylamino-2′-hydroxybenzophenone Synonym
- 2-(4-N,N-Diethylamino-2-hydroxybenzoyl)-benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.35 g/mol | CAS Common Chemistry |
| 313.353 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C=C2O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=FQNKTJPBXAZUGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| 77.61 Ų | chempirical lib | |
| LogP | 3.167600000000001 | RDKit |
| 3.1676 | RDKit | |
| Molar Refractivity | 88.50160000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 313.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 313.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO4.
