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Molecule
Dihydroavenanthramide D
CAS: 697235-49-7 · C16H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697235-49-7
- Molecular Formula
- C16H15NO4
- Molecular Mass
- 285.30 g/mol
Identifiers
CAS Registry Number
697235-49-7
SMILES
O=C(O)c1ccccc1N=C(O)CCc1ccc(O)cc1
InChI Key
DLFOKZQWYFNKCL-UHFFFAOYSA-N
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)
Names and Synonyms
- Dihydroavenanthramide D Common Name
- Benzoic acid, 2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]- Synonym
- 2-[[3-(4-Hydroxyphenyl)-1-oxopropyl]amino]benzoic acid Synonym
- Dihydroavenanthramide D Synonym
- Symcalmin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.30 g/mol | CAS Common Chemistry |
| 285.2989999999999 g/mol | RDKit | |
| 285.299 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 |
| 3.3112 | RDKit | |
| Molar Refractivity | 79.55290000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 285.10010796 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 |
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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.
External Resources
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MW = 285.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15NO4.
