(Z)-4-bromo-3,4-diphenylbut-3-en-2-one

C16H13BrO — CID 19389265

IUPAC(Z)-4-bromo-3,4-diphenylbut-3-en-2-one
SMILESCC(=O)/C(=C(\Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13BrO/c1-12(18)15(13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11H,1H3/b16-15+
InChIKeyKKKLHTVYPZDZED-FOCLMDBBSA-N
MW301.18 g/mol
LogP4.54
Rot. Bonds3

About (Z)-4-bromo-3,4-diphenylbut-3-en-2-one

(Z)-4-bromo-3,4-diphenylbut-3-en-2-one (PubChem CID 19389265) has the molecular formula C16H13BrO and a molecular weight of 301.18 g/mol. Its IUPAC name is (Z)-4-bromo-3,4-diphenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-bromo-3,4-diphenylbut-3-en-2-one
PubChem CID19389265
Molecular FormulaC16H13BrO
Molecular Weight301.18 g/mol
Exact Mass300.01
IUPAC Name(Z)-4-bromo-3,4-diphenylbut-3-en-2-one
SMILESCC(=O)/C(=C(\Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13BrO/c1-12(18)15(13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11H,1H3/b16-15+
InChIKeyKKKLHTVYPZDZED-FOCLMDBBSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-phenylhex-3-ene-2,5-dione
CID 76816910
methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 10735231
(Z)-5,5,5-trifluoro-4-hydroxy-3-phenylpent-3-en-2-one
CID 10962887
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
benzoyl bromide
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CID 90871438
ethane;1-phenylpropane-1,2-dione
CID 91588764
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
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CID 159392478
potassium 1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-3,4-diphenylbut-3-en-2-one?
The IUPAC name of (Z)-4-bromo-3,4-diphenylbut-3-en-2-one (CID 19389265) is (Z)-4-bromo-3,4-diphenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-bromo-3,4-diphenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-bromo-3,4-diphenylbut-3-en-2-one is CC(=O)/C(=C(\Br)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-4-bromo-3,4-diphenylbut-3-en-2-one?
The InChIKey is KKKLHTVYPZDZED-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H13BrO/c1-12(18)15(13-8-4-2-5-9-13)16(17)14-10-6-3-7-11-14/h2-11H,1H3/b16-15+.
What are the key properties of (Z)-4-bromo-3,4-diphenylbut-3-en-2-one?
(Z)-4-bromo-3,4-diphenylbut-3-en-2-one has a molecular weight of 301.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-3,4-diphenylbut-3-en-2-one is sourced from PubChem (CID 19389265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).