(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one

C21H23BF2O2 — CID 132526772

IUPAC(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one
SMILESCCCc1ccc(/C=C(/OB(F)F)C(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H23BF2O2/c1-3-5-16-7-9-18(10-8-16)15-20(26-22(23)24)21(25)19-13-11-17(6-4-2)12-14-19/h7-15H,3-6H2,1-2H3/b20-15+
InChIKeyXWLCYSFSTHQYCB-HMMYKYKNSA-N
MW356.22 g/mol
LogP5.76
Rot. Bonds9

About (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one

(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one (PubChem CID 132526772) has the molecular formula C21H23BF2O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one
PubChem CID132526772
Molecular FormulaC21H23BF2O2
Molecular Weight356.22 g/mol
Exact Mass356.18
IUPAC Name(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one
SMILESCCCc1ccc(/C=C(/OB(F)F)C(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H23BF2O2/c1-3-5-16-7-9-18(10-8-16)15-20(26-22(23)24)21(25)19-13-11-17(6-4-2)12-14-19/h7-15H,3-6H2,1-2H3/b20-15+
InChIKeyXWLCYSFSTHQYCB-HMMYKYKNSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.22
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one (CID 132526772) is (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one is CCCc1ccc(/C=C(/OB(F)F)C(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one?
The InChIKey is XWLCYSFSTHQYCB-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H23BF2O2/c1-3-5-16-7-9-18(10-8-16)15-20(26-22(23)24)21(25)19-13-11-17(6-4-2)12-14-19/h7-15H,3-6H2,1-2H3/b20-15+.
What are the key properties of (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one?
(E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one has a molecular weight of 356.22 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-difluoroboranyloxy-1,3-bis(4-propylphenyl)prop-2-en-1-one is sourced from PubChem (CID 132526772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).