[(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid

C30H39BN2O6 — CID 159116942

About [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid

[(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid (PubChem CID 159116942) has the molecular formula C30H39BN2O6 and a molecular weight of 534.46 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
• PubChem CID: 159116942
• Molecular Formula: C30H39BN2O6
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.29
• IUPAC Name: [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid
• SMILES: CC/C(B(O)O)=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1
• InChI: InChI=1S/C30H39BN2O6/c1-5-25(31(35)36)29(21-11-14-24(15-12-21)37-18-8-10-28(34)39-30(2,3)4)22-13-16-26-23(19-22)20-32-33(26)27-9-6-7-17-38-27/h11-16,19-20,27,35-36H,5-10,17-18H2,1-4H3/b29-25+
• InChIKey: PQLJGASFKPDDKO-XLVZBRSZSA-N
• XLogP: 5.46
• TPSA: 103.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?

The IUPAC name of [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid (CID 159116942) is [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid.

What is the SMILES notation for [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?

The canonical SMILES for [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid is CC/C(B(O)O)=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1.

What is the InChIKey of [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?

The InChIKey is PQLJGASFKPDDKO-XLVZBRSZSA-N. The full InChI is InChI=1S/C30H39BN2O6/c1-5-25(31(35)36)29(21-11-14-24(15-12-21)37-18-8-10-28(34)39-30(2,3)4)22-13-16-26-23(19-22)20-32-33(26)27-9-6-7-17-38-27/h11-16,19-20,27,35-36H,5-10,17-18H2,1-4H3/b29-25+.

What are the key properties of [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid?

[(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid has a molecular weight of 534.46 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-1-[1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]boronic acid is sourced from PubChem (CID 159116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).