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

C21H23BO3 — CID 71613254

IUPAC(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
SMILESCC1(C)OB(c2ccccc2C(=O)/C=C/c2ccccc2)OC1(C)C
InChIInChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-13-9-8-12-17(18)19(23)15-14-16-10-6-5-7-11-16/h5-15H,1-4H3/b15-14+
InChIKeyXREBLCUYUNKMAK-CCEZHUSRSA-N
MW334.22 g/mol
LogP3.88
Rot. Bonds4

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

(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one (PubChem CID 71613254) has the molecular formula C21H23BO3 and a molecular weight of 334.22 g/mol. Its IUPAC name is (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
PubChem CID71613254
Molecular FormulaC21H23BO3
Molecular Weight334.22 g/mol
Exact Mass334.17
IUPAC Name(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
SMILESCC1(C)OB(c2ccccc2C(=O)/C=C/c2ccccc2)OC1(C)C
InChIInChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-13-9-8-12-17(18)19(23)15-14-16-10-6-5-7-11-16/h5-15H,1-4H3/b15-14+
InChIKeyXREBLCUYUNKMAK-CCEZHUSRSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 142478499
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one (CID 71613254) is (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one is CC1(C)OB(c2ccccc2C(=O)/C=C/c2ccccc2)OC1(C)C.
What is the InChIKey of (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is XREBLCUYUNKMAK-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-13-9-8-12-17(18)19(23)15-14-16-10-6-5-7-11-16/h5-15H,1-4H3/b15-14+.
What are the key properties of (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 334.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71613254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).