2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H33BO2 — CID 70914221

IUPAC2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H33BO2/c1-8-17(3)19-10-12-20(13-11-19)22-15-14-21(16-18(22)9-2)25-26-23(4,5)24(6,7)27-25/h10-17H,8-9H2,1-7H3
InChIKeyKKWANLVXTKALGC-UHFFFAOYSA-N
MW364.34 g/mol
LogP5.73
Rot. Bonds5

About 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70914221) has the molecular formula C24H33BO2 and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70914221
Molecular FormulaC24H33BO2
Molecular Weight364.34 g/mol
Exact Mass364.26
IUPAC Name2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H33BO2/c1-8-17(3)19-10-12-20(13-11-19)22-15-14-21(16-18(22)9-2)25-26-23(4,5)24(6,7)27-25/h10-17H,8-9H2,1-7H3
InChIKeyKKWANLVXTKALGC-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70914221) is 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KKWANLVXTKALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BO2/c1-8-17(3)19-10-12-20(13-11-19)22-15-14-21(16-18(22)9-2)25-26-23(4,5)24(6,7)27-25/h10-17H,8-9H2,1-7H3.
What are the key properties of 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 364.34 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70914221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).