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

C28H18BBr2F3O2 — CID 140927378

IUPAC(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C28H18BBr2F3O2/c30-24-14-10-22(11-15-24)29(23-12-16-25(31)17-13-23)36-27(18-26(35)19-4-2-1-3-5-19)20-6-8-21(9-7-20)28(32,33)34/h1-18H/b27-18-
InChIKeyYZHXLNZQXVSGOS-IMRQLAEWSA-N
MW614.06 g/mol
LogP7.28
Rot. Bonds7

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

(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 140927378) has the molecular formula C28H18BBr2F3O2 and a molecular weight of 614.06 g/mol. Its IUPAC name is (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID140927378
Molecular FormulaC28H18BBr2F3O2
Molecular Weight614.06 g/mol
Exact Mass611.97
IUPAC Name(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C28H18BBr2F3O2/c30-24-14-10-22(11-15-24)29(23-12-16-25(31)17-13-23)36-27(18-26(35)19-4-2-1-3-5-19)20-6-8-21(9-7-20)28(32,33)34/h1-18H/b27-18-
InChIKeyYZHXLNZQXVSGOS-IMRQLAEWSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 57.28
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 (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 140927378) is (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C(\OB(c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is YZHXLNZQXVSGOS-IMRQLAEWSA-N. The full InChI is InChI=1S/C28H18BBr2F3O2/c30-24-14-10-22(11-15-24)29(23-12-16-25(31)17-13-23)36-27(18-26(35)19-4-2-1-3-5-19)20-6-8-21(9-7-20)28(32,33)34/h1-18H/b27-18-.
What are the key properties of (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 614.06 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140927378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).