(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one

C27H16BF5O2 — CID 140927399

IUPAC(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C27H16BF5O2/c29-23-22(24(30)26(32)27(33)25(23)31)21(16-20(34)17-10-4-1-5-11-17)35-28(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H/b21-16-
InChIKeyQXNHHKQATHRTNU-PGMHBOJBSA-N
MW478.23 g/mol
LogP5.43
Rot. Bonds7

About (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one

(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one (PubChem CID 140927399) has the molecular formula C27H16BF5O2 and a molecular weight of 478.23 g/mol. Its IUPAC name is (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one
PubChem CID140927399
Molecular FormulaC27H16BF5O2
Molecular Weight478.23 g/mol
Exact Mass478.12
IUPAC Name(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C27H16BF5O2/c29-23-22(24(30)26(32)27(33)25(23)31)21(16-20(34)17-10-4-1-5-11-17)35-28(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H/b21-16-
InChIKeyQXNHHKQATHRTNU-PGMHBOJBSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.23
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one (CID 140927399) is (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one is O=C(/C=C(\OB(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is QXNHHKQATHRTNU-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H16BF5O2/c29-23-22(24(30)26(32)27(33)25(23)31)21(16-20(34)17-10-4-1-5-11-17)35-28(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H/b21-16-.
What are the key properties of (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one?
(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 478.23 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 140927399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).