4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde | SBID = 2336 | Compound |
Structure
Molecular Properties
| Interactions: | 9 | ||
| PubChem TPSA/Å2: | 46.6 | ||
| Ertl TPSA/Å2: | 50.52 | ||
| Hydrophilicity (PubChem XLogP): | 3.9 | ||
| Hydrophilicity (Cheng XLogP3): | 3.38 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 243.5 | ||
| Sum Formula: | C18H23NO3 | ||
| M / g/mol: | 301.4 | ||
| Complexity: | 440.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: probe, amines
- Name: 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde
- Preferred Abbreviation: Bu,NEt2coumarinCHO
- IUPAC Name: 4-butyl-7-(diethylamino)-2-oxochromene-3-carbaldehyde
- CAS:
- CID: 71379728
- InChiKey: GNVWJXYVESPXOP-UHFFFAOYSA-N
- InChi: InChI=1S/C18H23NO3/c1-4-7-8-14-15-10-9-13(19(5-2)6-3)11-17(15)22-18(21)16(14)12-20/h9-12H,4-8H2,1-3H3
- CanoSmiles: CCCCC1=C(C(=O)OC2=C1C=CC(=C2)N(CC)CC)C=O
- IsoSmiles: CCCCC1=C(C(=O)OC2=C1C=CC(=C2)N(CC)CC)C=O
