4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane

C24H31BO3 — CID 123950237

About 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane (PubChem CID 123950237) has the molecular formula C24H31BO3 and a molecular weight of 378.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
• PubChem CID: 123950237
• Molecular Formula: C24H31BO3
• Molecular Weight: 378.32 g/mol
• Exact Mass: 378.24
• IUPAC Name: 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane
• SMILES: CC(C)c1ccc(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3O2)cc1
• InChI: InChI=1S/C24H31BO3/c1-16(2)17-7-9-18(10-8-17)21-13-11-19-15-20(12-14-22(19)26-21)25-27-23(3,4)24(5,6)28-25/h7-10,12,14-16,21H,11,13H2,1-6H3
• InChIKey: WQLNGMQELYCVAE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.32
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane (CID 123950237) is 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane is CC(C)c1ccc(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3O2)cc1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?

The InChIKey is WQLNGMQELYCVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO3/c1-16(2)17-7-9-18(10-8-17)21-13-11-19-15-20(12-14-22(19)26-21)25-27-23(3,4)24(5,6)28-25/h7-10,12,14-16,21H,11,13H2,1-6H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane has a molecular weight of 378.32 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[2-(4-propan-2-ylphenyl)-3,4-dihydro-2H-chromen-6-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123950237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).