2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid | SBID = 1137 | Compound |
Structure
Molecular Properties
| Interactions: | 7 | ||
| PubChem TPSA/Å2: | 90.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 7.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C27H35BN2O5 | ||
| M / g/mol: | 478.4 | ||
| Complexity: | 726.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical host
- Name: 2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid
- Preferred Abbreviation: Boronic acid-containing coumarin aldehyde
- IUPAC Name: [2-[[5-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]pentyl-methylamino]methyl]phenyl]boronic acid
- CAS:
- CID: 16064383
- InChiKey: SIZZSPLDKBWHPR-UHFFFAOYSA-N
- InChi: InChI=1S/C27H35BN2O5/c1-4-30(5-2)21-14-15-23-22(24(19-31)27(32)35-26(23)17-21)12-7-6-10-16-29(3)18-20-11-8-9-13-25(20)28(33)34/h8-9,11,13-15,17,19,33-34H,4-7,10,12,16,18H2,1-3H3
- CanoSmiles: B(C1=CC=CC=C1CN(C)CCCCCC2=C(C(=O)OC3=C2C=CC(=C3)N(CC)CC)C=O)(O)O
- IsoSmiles: B(C1=CC=CC=C1CN(C)CCCCCC2=C(C(=O)OC3=C2C=CC(=C3)N(CC)CC)C=O)(O)O
