acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde

C32H38B2FN3O8 — CID 170597545

About acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde

acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde (PubChem CID 170597545) has the molecular formula C32H38B2FN3O8 and a molecular weight of 633.29 g/mol. Its IUPAC name is acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde.

Molecular Properties

• Compound Name: acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde
• PubChem CID: 170597545
• Molecular Formula: C32H38B2FN3O8
• Molecular Weight: 633.29 g/mol
• Exact Mass: 633.28
• IUPAC Name: acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde
• SMILES: CC=O.CCC(NC(=O)C(NC)C(C)NC(=O)c1ccc2c(c1)B(O)OC2)c1ccc(F)cc1.O=Cc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C22H27BFN3O4.C8H7BO3.C2H4O/c1-4-19(14-7-9-17(24)10-8-14)27-22(29)20(25-3)13(2)26-21(28)15-5-6-16-12-31-23(30)18(16)11-15;10-4-6-1-2-7-5-12-9(11)8(7)3-6;1-2-3/h5-11,13,19-20,25,30H,4,12H2,1-3H3,(H,26,28)(H,27,29);1-4,11H,5H2;2H,1H3
• InChIKey: VLTTYGMILZVPDO-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 163.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.29
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde?

The IUPAC name of acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde (CID 170597545) is acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde.

What is the SMILES notation for acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde?

The canonical SMILES for acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde is CC=O.CCC(NC(=O)C(NC)C(C)NC(=O)c1ccc2c(c1)B(O)OC2)c1ccc(F)cc1.O=Cc1ccc2c(c1)B(O)OC2.

What is the InChIKey of acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde?

The InChIKey is VLTTYGMILZVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BFN3O4.C8H7BO3.C2H4O/c1-4-19(14-7-9-17(24)10-8-14)27-22(29)20(25-3)13(2)26-21(28)15-5-6-16-12-31-23(30)18(16)11-15;10-4-6-1-2-7-5-12-9(11)8(7)3-6;1-2-3/h5-11,13,19-20,25,30H,4,12H2,1-3H3,(H,26,28)(H,27,29);1-4,11H,5H2;2H,1H3.

What are the key properties of acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde?

acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde has a molecular weight of 633.29 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;N-[4-[1-(4-fluorophenyl)propylamino]-3-(methylamino)-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;1-hydroxy-3H-2,1-benzoxaborole-6-carbaldehyde is sourced from PubChem (CID 170597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).