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Molecule
2-Oxo-1,3-Bis(Phenylmethyl)-4,5-Imidazolidinedicarboxylic Acid
CAS: 59564-78-2 · C19H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59564-78-2
- Molecular Formula
- C19H18N2O5
- Molecular Mass
- 354.36 g/mol
Identifiers
CAS Registry Number
59564-78-2
SMILES
O=C(O)C1C(C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChI Key
QSMUFXXTSUEZJA-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25)
Names and Synonyms
- 2-Oxo-1,3-Bis(Phenylmethyl)-4,5-Imidazolidinedicarboxylic Acid Synonym
- 4,5-Imidazolidinedicarboxylic acid, 2-oxo-1,3-bis(phenylmethyl)- Synonym
- 2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid Synonym
- 1,3-Dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid Synonym
- 1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.36 g/mol | CAS Common Chemistry |
| 354.3620000000001 g/mol | RDKit | |
| 354.362 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)N(CC=2C=CC=CC2)C1C(=O)O)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QSMUFXXTSUEZJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.14999999999999 Ų | RDKit |
| 98.15 Ų | RDKit | |
| 97.69 Ų | chempirical lib | |
| LogP | 2.0307999999999997 | RDKit |
| 2.0308 | RDKit | |
| Molar Refractivity | 92.21360000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 354.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 354.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18N2O5.
