4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane

C21H32B2O5 — CID 134903770

IUPAC4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C(=C/Oc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H32B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(15-24-17-12-10-9-11-13-17)23-27-20(5,6)21(7,8)28-23/h9-13,15H,14H2,1-8H3/b16-15-
InChIKeyZROXCFWCHVTWLP-NXVVXOECSA-N
MW386.11 g/mol
LogP4.67
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 134903770) has the molecular formula C21H32B2O5 and a molecular weight of 386.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane
PubChem CID134903770
Molecular FormulaC21H32B2O5
Molecular Weight386.11 g/mol
Exact Mass386.24
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C/C(=C/Oc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C21H32B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(15-24-17-12-10-9-11-13-17)23-27-20(5,6)21(7,8)28-23/h9-13,15H,14H2,1-8H3/b16-15-
InChIKeyZROXCFWCHVTWLP-NXVVXOECSA-N
XLogP4.67
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[(Z)-1-phenylpent-1-en-2-yl]-1,3,2-dioxaborolane
CID 66553482
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,3,2-dioxaborolane
CID 11748396
2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177485824
4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
4,4,5,5-tetramethyl-2-[(3E,5E)-6-phenylhexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
CID 154711820
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
1-phenoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-ol
CID 132529374
ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
CID 134903901
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
CID 177404903

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane (CID 134903770) is 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C/C(=C/Oc2ccccc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is ZROXCFWCHVTWLP-NXVVXOECSA-N. The full InChI is InChI=1S/C21H32B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(15-24-17-12-10-9-11-13-17)23-27-20(5,6)21(7,8)28-23/h9-13,15H,14H2,1-8H3/b16-15-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 386.11 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134903770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).