[(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate

C28H37BCl2O5 — CID 154585591

About [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate

[(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 154585591) has the molecular formula C28H37BCl2O5 and a molecular weight of 535.32 g/mol. Its IUPAC name is [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

• Compound Name: [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate
• PubChem CID: 154585591
• Molecular Formula: C28H37BCl2O5
• Molecular Weight: 535.32 g/mol
• Exact Mass: 534.21
• IUPAC Name: [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate
• SMILES: CC1(C)OB([C@@H](CCCCc2ccccc2)CCCOC(=O)COc2ccc(Cl)cc2Cl)OC1(C)C
• InChI: InChI=1S/C28H37BCl2O5/c1-27(2)28(3,4)36-29(35-27)22(14-9-8-13-21-11-6-5-7-12-21)15-10-18-33-26(32)20-34-25-17-16-23(30)19-24(25)31/h5-7,11-12,16-17,19,22H,8-10,13-15,18,20H2,1-4H3/t22-/m0/s1
• InChIKey: NVLDNKNIZYTJFU-QFIPXVFZSA-N
• XLogP: 7.57
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.32
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate?

The IUPAC name of [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate (CID 154585591) is [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate.

What is the SMILES notation for [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate?

The canonical SMILES for [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate is CC1(C)OB([C@@H](CCCCc2ccccc2)CCCOC(=O)COc2ccc(Cl)cc2Cl)OC1(C)C.

What is the InChIKey of [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate?

The InChIKey is NVLDNKNIZYTJFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37BCl2O5/c1-27(2)28(3,4)36-29(35-27)22(14-9-8-13-21-11-6-5-7-12-21)15-10-18-33-26(32)20-34-25-17-16-23(30)19-24(25)31/h5-7,11-12,16-17,19,22H,8-10,13-15,18,20H2,1-4H3/t22-/m0/s1.

What are the key properties of [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate?

[(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 535.32 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 154585591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).