1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

C22H29BO3 — CID 149430474

IUPAC1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCCC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C)c1
InChIInChI=1S/C22H29BO3/c1-7-22(24,18-10-8-9-16(2)15-18)17-11-13-19(14-12-17)23-25-20(3,4)21(5,6)26-23/h8-15,24H,7H2,1-6H3
InChIKeyYUYLKWVZQNNJGX-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.94
Rot. Bonds4

About 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (PubChem CID 149430474) has the molecular formula C22H29BO3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
PubChem CID149430474
Molecular FormulaC22H29BO3
Molecular Weight352.28 g/mol
Exact Mass352.22
IUPAC Name1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
SMILESCCC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C)c1
InChIInChI=1S/C22H29BO3/c1-7-22(24,18-10-8-9-16(2)15-18)17-11-13-19(14-12-17)23-25-20(3,4)21(5,6)26-23/h8-15,24H,7H2,1-6H3
InChIKeyYUYLKWVZQNNJGX-UHFFFAOYSA-N
XLogP3.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol
CID 161334961
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
CID 144987923
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 140866719
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175122328
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123255312

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The IUPAC name of 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol (CID 149430474) is 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol.
What is the SMILES notation for 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The canonical SMILES for 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is CCC(O)(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
The InChIKey is YUYLKWVZQNNJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO3/c1-7-22(24,18-10-8-9-16(2)15-18)17-11-13-19(14-12-17)23-25-20(3,4)21(5,6)26-23/h8-15,24H,7H2,1-6H3.
What are the key properties of 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol?
1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol has a molecular weight of 352.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 149430474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).