2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol

C20H31B2NO5 — CID 170802327

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO)OC1(C)C
InChIInChI=1S/C20H31B2NO5/c1-17(2)18(3,4)26-21(25-17)15-9-14(11-23-12-15)10-16(13-24)22-27-19(5,6)20(7,8)28-22/h9-12,24H,13H2,1-8H3
InChIKeyZDRJBUNRWQYARD-UHFFFAOYSA-N
MW387.09 g/mol
LogP2.39
Rot. Bonds4

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol (PubChem CID 170802327) has the molecular formula C20H31B2NO5 and a molecular weight of 387.09 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
PubChem CID170802327
Molecular FormulaC20H31B2NO5
Molecular Weight387.09 g/mol
Exact Mass387.24
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO)OC1(C)C
InChIInChI=1S/C20H31B2NO5/c1-17(2)18(3,4)26-21(25-17)15-9-14(11-23-12-15)10-16(13-24)22-27-19(5,6)20(7,8)28-22/h9-12,24H,13H2,1-8H3
InChIKeyZDRJBUNRWQYARD-UHFFFAOYSA-N
XLogP2.39
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol with MolForge

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Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-ene-1-thiol
CID 170803956
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-ol
CID 170800946
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800826
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-enal
CID 170482853
3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802079
2-chloro-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170801833
3-(4-amino-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801483
3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801280
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol (CID 170802327) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol is CC1(C)OB(C(=Cc2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol?
The InChIKey is ZDRJBUNRWQYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31B2NO5/c1-17(2)18(3,4)26-21(25-17)15-9-14(11-23-12-15)10-16(13-24)22-27-19(5,6)20(7,8)28-22/h9-12,24H,13H2,1-8H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol has a molecular weight of 387.09 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol is sourced from PubChem (CID 170802327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).