[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone

C18H19BO3 — CID 135072391

IUPAC[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
SMILESCC1(C)COB(c2ccc(C(=O)c3ccccc3)cc2)OC1
InChIInChI=1S/C18H19BO3/c1-18(2)12-21-19(22-13-18)16-10-8-15(9-11-16)17(20)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYFKGHOZRSGFUTF-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.69
Rot. Bonds3

About [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone

[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone (PubChem CID 135072391) has the molecular formula C18H19BO3 and a molecular weight of 294.16 g/mol. Its IUPAC name is [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
PubChem CID135072391
Molecular FormulaC18H19BO3
Molecular Weight294.16 g/mol
Exact Mass294.14
IUPAC Name[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
SMILESCC1(C)COB(c2ccc(C(=O)c3ccccc3)cc2)OC1
InChIInChI=1S/C18H19BO3/c1-18(2)12-21-19(22-13-18)16-10-8-15(9-11-16)17(20)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYFKGHOZRSGFUTF-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.69
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

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
CID 25258886
[4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]-phenylmethanone
CID 13076621
2-(4-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 21343480
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
CID 86698592
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
CID 132539877
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146

Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone (CID 135072391) is [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone is CC1(C)COB(c2ccc(C(=O)c3ccccc3)cc2)OC1.
What is the InChIKey of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone?
The InChIKey is YFKGHOZRSGFUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BO3/c1-18(2)12-21-19(22-13-18)16-10-8-15(9-11-16)17(20)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone?
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone has a molecular weight of 294.16 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 135072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).