(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C32H24BF3O2 — CID 140927385

IUPAC(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=Cc1ccc(B(O/C(=C\C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccc(C=C)cc2)cc1
InChIInChI=1S/C32H24BF3O2/c1-3-23-10-18-28(19-11-23)33(29-20-12-24(4-2)13-21-29)38-31(22-30(37)25-8-6-5-7-9-25)26-14-16-27(17-15-26)32(34,35)36/h3-22H,1-2H2/b31-22-
InChIKeyRKSYHFIEZRJYNE-VAMRJTSQSA-N
MW508.35 g/mol
LogP7.04
Rot. Bonds9

About (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 140927385) has the molecular formula C32H24BF3O2 and a molecular weight of 508.35 g/mol. Its IUPAC name is (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID140927385
Molecular FormulaC32H24BF3O2
Molecular Weight508.35 g/mol
Exact Mass508.18
IUPAC Name(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=Cc1ccc(B(O/C(=C\C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccc(C=C)cc2)cc1
InChIInChI=1S/C32H24BF3O2/c1-3-23-10-18-28(19-11-23)33(29-20-12-24(4-2)13-21-29)38-31(22-30(37)25-8-6-5-7-9-25)26-14-16-27(17-15-26)32(34,35)36/h3-22H,1-2H2/b31-22-
InChIKeyRKSYHFIEZRJYNE-VAMRJTSQSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.35
LogP ≤ 57.04
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 (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 140927385) is (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is C=Cc1ccc(B(O/C(=C\C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c2ccc(C=C)cc2)cc1.
What is the InChIKey of (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is RKSYHFIEZRJYNE-VAMRJTSQSA-N. The full InChI is InChI=1S/C32H24BF3O2/c1-3-23-10-18-28(19-11-23)33(29-20-12-24(4-2)13-21-29)38-31(22-30(37)25-8-6-5-7-9-25)26-14-16-27(17-15-26)32(34,35)36/h3-22H,1-2H2/b31-22-.
What are the key properties of (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 508.35 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140927385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).