(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one

C16H13BrO — CID 135044201

IUPAC(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
SMILESC/C=C(/C(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO/c1-2-15(12-8-10-14(17)11-9-12)16(18)13-6-4-3-5-7-13/h2-11H,1H3/b15-2+
InChIKeyWIKDMOBDOLSYDC-RSSMCMFDSA-N
MW301.18 g/mol
LogP4.74
Rot. Bonds3

About (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one

(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one (PubChem CID 135044201) has the molecular formula C16H13BrO and a molecular weight of 301.18 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
PubChem CID135044201
Molecular FormulaC16H13BrO
Molecular Weight301.18 g/mol
Exact Mass300.01
IUPAC Name(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
SMILESC/C=C(/C(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO/c1-2-15(12-8-10-14(17)11-9-12)16(18)13-6-4-3-5-7-13/h2-11H,1H3/b15-2+
InChIKeyWIKDMOBDOLSYDC-RSSMCMFDSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 71421957
1-bromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 71096941
4-phenylhexa-2,4-dien-3-ylbenzene
CID 2802592
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
2-phenylbut-2-enoate
CID 4099750
(E)-2-phenylbut-2-enoate
CID 6379118
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
benzene;1-(4-bromophenyl)ethanone
CID 174710467

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one (CID 135044201) is (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one is C/C=C(/C(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one?
The InChIKey is WIKDMOBDOLSYDC-RSSMCMFDSA-N. The full InChI is InChI=1S/C16H13BrO/c1-2-15(12-8-10-14(17)11-9-12)16(18)13-6-4-3-5-7-13/h2-11H,1H3/b15-2+.
What are the key properties of (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one?
(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one has a molecular weight of 301.18 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 135044201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).