2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one

C23H27BO3 — CID 155936371

IUPAC2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one
SMILESCC1(C)CC(C)(C)OB(C2CC(=O)C2(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C23H27BO3/c1-21(2)16-22(3,4)27-24(26-21)19-15-20(25)23(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3
InChIKeyFDMNDCMAZXXCJR-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.80
Rot. Bonds3

About 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one

2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one (PubChem CID 155936371) has the molecular formula C23H27BO3 and a molecular weight of 362.28 g/mol. Its IUPAC name is 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one
PubChem CID155936371
Molecular FormulaC23H27BO3
Molecular Weight362.28 g/mol
Exact Mass362.21
IUPAC Name2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one
SMILESCC1(C)CC(C)(C)OB(C2CC(=O)C2(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C23H27BO3/c1-21(2)16-22(3,4)27-24(26-21)19-15-20(25)23(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3
InChIKeyFDMNDCMAZXXCJR-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one with MolForge

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Related Compounds

trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
(4S,6R)-4,6-diphenyl-5-oxa-1,9-diazatetracyclo[7.2.1.04,11.06,10]dodecan-12-one
CID 177493805
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
[(1S)-1-methyl-2,2-diphenylcyclopropyl]methanediol
CID 162276045
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
3,5,5-trimethyl-3-phenyl-2,4-dihydrofuran-2-ylium
CID 162435891
(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 131856201
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
2,2,3-triphenylcyclopentan-1-one
CID 90111687
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285
(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 102457932
(2R,8aS)-2-methyl-2-phenyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 124645953

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one?
The IUPAC name of 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one (CID 155936371) is 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one.
What is the SMILES notation for 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one?
The canonical SMILES for 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one is CC1(C)CC(C)(C)OB(C2CC(=O)C2(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one?
The InChIKey is FDMNDCMAZXXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BO3/c1-21(2)16-22(3,4)27-24(26-21)19-15-20(25)23(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3.
What are the key properties of 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one?
2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one has a molecular weight of 362.28 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)cyclobutan-1-one is sourced from PubChem (CID 155936371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).