4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one

C24H30BNO3 — CID 160962782

IUPAC4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1
InChIInChI=1S/C24H30BNO3/c1-22(2)15-21(27)26(16-22)20-12-10-17(11-13-20)18-8-7-9-19(14-18)25-28-23(3,4)24(5,6)29-25/h7-14H,15-16H2,1-6H3
InChIKeySXFJKQIGLSRXEJ-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.42
Rot. Bonds3

About 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one

4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one (PubChem CID 160962782) has the molecular formula C24H30BNO3 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one
PubChem CID160962782
Molecular FormulaC24H30BNO3
Molecular Weight391.32 g/mol
Exact Mass391.23
IUPAC Name4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1
InChIInChI=1S/C24H30BNO3/c1-22(2)15-21(27)26(16-22)20-12-10-17(11-13-20)18-8-7-9-19(14-18)25-28-23(3,4)24(5,6)29-25/h7-14H,15-16H2,1-6H3
InChIKeySXFJKQIGLSRXEJ-UHFFFAOYSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 153225436
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one (CID 160962782) is 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one is CC1(C)CC(=O)N(c2ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1.
What is the InChIKey of 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is SXFJKQIGLSRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO3/c1-22(2)15-21(27)26(16-22)20-12-10-17(11-13-20)18-8-7-9-19(14-18)25-28-23(3,4)24(5,6)29-25/h7-14H,15-16H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one?
4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 391.32 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 160962782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).