(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
1-propyl-4-[2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzene
CID 54383292
(Z)-3-(4-phenoxyphenyl)-2-(4-propylbenzoyl)prop-2-enenitrile
CID 92955739
(E)-2-amino-3-(4-propylphenyl)prop-2-enoic acid
CID 104830898
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
ethane;4-propylbenzoic acid
CID 91047964
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
1-(1-phenylprop-1-en-2-yl)-4-propylbenzene
CID 57256038
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
N'-(4-chlorobenzoyl)-4-propylbenzohydrazide
CID 765467

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).