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Dihydroavenanthramide D
CAS: 697235-49-7 | C16H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
697235-49-7
Molecular Formula:
C16H15NO4
Molecular Mass:
285.30 g/mol
Names and Synonyms:
Dihydroavenanthramide D
Benzoic acid, 2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]-
2-[[3-(4-Hydroxyphenyl)-1-oxopropyl]amino]benzoic acid
Dihydroavenanthramide D
Symcalmin
Identifiers:
SMILES:
O=C(O)c1ccccc1N=C(O)CCc1ccc(O)cc1
InChI:
InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)
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 | 285.30 g/mol | CAS Common Chemistry |
| 285.2989999999999 g/mol | RDKit | |
| 285.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC(=O)CCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=DLFOKZQWYFNKCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydroavenanthramide D | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 3.3112000000000013 | RDKit |
| Molar Refractivity | 79.55290000000004 | RDKit |
