(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C28H20BF3O2 — CID 140927386

IUPAC(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C28H20BF3O2/c30-28(31,32)23-18-16-22(17-19-23)27(20-26(33)21-10-4-1-5-11-21)34-29(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H/b27-20-
InChIKeyUOTLIOYIQQDIPY-OOAXWGSJSA-N
MW456.27 g/mol
LogP5.75
Rot. Bonds7

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

(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 140927386) has the molecular formula C28H20BF3O2 and a molecular weight of 456.27 g/mol. Its IUPAC name is (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID140927386
Molecular FormulaC28H20BF3O2
Molecular Weight456.27 g/mol
Exact Mass456.15
IUPAC Name(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C28H20BF3O2/c30-28(31,32)23-18-16-22(17-19-23)27(20-26(33)21-10-4-1-5-11-21)34-29(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H/b27-20-
InChIKeyUOTLIOYIQQDIPY-OOAXWGSJSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.27
LogP ≤ 55.75
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-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 140927386) is (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UOTLIOYIQQDIPY-OOAXWGSJSA-N. The full InChI is InChI=1S/C28H20BF3O2/c30-28(31,32)23-18-16-22(17-19-23)27(20-26(33)21-10-4-1-5-11-21)34-29(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H/b27-20-.
What are the key properties of (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 456.27 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140927386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).