(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one

C17H14Br2O — CID 6107678

IUPAC(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C17H14Br2O/c18-16(14-9-5-2-6-10-14)17(19)15(20)12-11-13-7-3-1-4-8-13/h1-12,16-17H/b12-11+
InChIKeyQWRCGOMWOXYYBU-VAWYXSNFSA-N
MW394.11 g/mol
LogP5.17
Rot. Bonds5

About (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one

(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one (PubChem CID 6107678) has the molecular formula C17H14Br2O and a molecular weight of 394.11 g/mol. Its IUPAC name is (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one
PubChem CID6107678
Molecular FormulaC17H14Br2O
Molecular Weight394.11 g/mol
Exact Mass391.94
IUPAC Name(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccc1)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C17H14Br2O/c18-16(14-9-5-2-6-10-14)17(19)15(20)12-11-13-7-3-1-4-8-13/h1-12,16-17H/b12-11+
InChIKeyQWRCGOMWOXYYBU-VAWYXSNFSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.11
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one?
The IUPAC name of (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one (CID 6107678) is (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one.
What is the SMILES notation for (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one?
The canonical SMILES for (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one is O=C(/C=C/c1ccccc1)C(Br)C(Br)c1ccccc1.
What is the InChIKey of (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one?
The InChIKey is QWRCGOMWOXYYBU-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14Br2O/c18-16(14-9-5-2-6-10-14)17(19)15(20)12-11-13-7-3-1-4-8-13/h1-12,16-17H/b12-11+.
What are the key properties of (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one?
(E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one has a molecular weight of 394.11 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5-dibromo-1,5-diphenylpent-1-en-3-one is sourced from PubChem (CID 6107678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).