(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C19H21BO4 — CID 162386659

IUPAC(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccc(O)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-9-5-13(6-10-15)17(22)14-7-11-16(21)12-8-14/h5-12,21H,1-4H3
InChIKeySVOLQZNWBRUPEF-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.92
Rot. Bonds3

About (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 162386659) has the molecular formula C19H21BO4 and a molecular weight of 324.19 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID162386659
Molecular FormulaC19H21BO4
Molecular Weight324.19 g/mol
Exact Mass324.15
IUPAC Name(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccc(O)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-9-5-13(6-10-15)17(22)14-7-11-16(21)12-8-14/h5-12,21H,1-4H3
InChIKeySVOLQZNWBRUPEF-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 91493514
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443
4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol
CID 59416712
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 90399283
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 162386659) is (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)c3ccc(O)cc3)cc2)OC1(C)C.
What is the InChIKey of (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is SVOLQZNWBRUPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO4/c1-18(2)19(3,4)24-20(23-18)15-9-5-13(6-10-15)17(22)14-7-11-16(21)12-8-14/h5-12,21H,1-4H3.
What are the key properties of (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 324.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 162386659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).