(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one

C27H17BF4O2 — CID 140927382

IUPAC(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\OB(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17BF4O2/c29-22-11-20(12-23(30)15-22)28(21-13-24(31)16-25(32)14-21)34-27(19-9-5-2-6-10-19)17-26(33)18-7-3-1-4-8-18/h1-17H/b27-17-
InChIKeyWLPSPXQMACCKDR-PKAZHMFMSA-N
MW460.24 g/mol
LogP5.29
Rot. Bonds7

About (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one

(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one (PubChem CID 140927382) has the molecular formula C27H17BF4O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one
PubChem CID140927382
Molecular FormulaC27H17BF4O2
Molecular Weight460.24 g/mol
Exact Mass460.13
IUPAC Name(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\OB(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17BF4O2/c29-22-11-20(12-23(30)15-22)28(21-13-24(31)16-25(32)14-21)34-27(19-9-5-2-6-10-19)17-26(33)18-7-3-1-4-8-18/h1-17H/b27-17-
InChIKeyWLPSPXQMACCKDR-PKAZHMFMSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.24
LogP ≤ 55.29
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(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-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(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one (CID 140927382) is (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one is O=C(/C=C(\OB(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one?
The InChIKey is WLPSPXQMACCKDR-PKAZHMFMSA-N. The full InChI is InChI=1S/C27H17BF4O2/c29-22-11-20(12-23(30)15-22)28(21-13-24(31)16-25(32)14-21)34-27(19-9-5-2-6-10-19)17-26(33)18-7-3-1-4-8-18/h1-17H/b27-17-.
What are the key properties of (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one?
(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one has a molecular weight of 460.24 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 140927382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).