4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone

C30H24Br2O3 — CID 162251763

IUPAC4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccccc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrO.C8H8O.C7H5BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-7(9)8-5-3-2-4-6-8;8-7-3-1-6(5-9)2-4-7/h1-11H;2-6H,1H3;1-5H/b11-8+;;
InChIKeyZYBUJPMXAOJFNA-OHENRDTHSA-N
MW592.33 g/mol
LogP8.50
Rot. Bonds5

About 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone

4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone (PubChem CID 162251763) has the molecular formula C30H24Br2O3 and a molecular weight of 592.33 g/mol. Its IUPAC name is 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone.

Molecular Properties

Compound Name4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
PubChem CID162251763
Molecular FormulaC30H24Br2O3
Molecular Weight592.33 g/mol
Exact Mass590.01
IUPAC Name4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccccc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrO.C8H8O.C7H5BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-7(9)8-5-3-2-4-6-8;8-7-3-1-6(5-9)2-4-7/h1-11H;2-6H,1H3;1-5H/b11-8+;;
InChIKeyZYBUJPMXAOJFNA-OHENRDTHSA-N
XLogP8.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.33
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;carbanide;(E)-1,3-diphenylprop-2-en-1-one;ethane;1-phenylethanone;yttrium
CID 157490612
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
CID 160690229
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
benzene;1-(4-bromophenyl)ethanone
CID 174710467

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone?
The IUPAC name of 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone (CID 162251763) is 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone.
What is the SMILES notation for 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone?
The canonical SMILES for 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone is CC(=O)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccccc1.O=Cc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone?
The InChIKey is ZYBUJPMXAOJFNA-OHENRDTHSA-N. The full InChI is InChI=1S/C15H11BrO.C8H8O.C7H5BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-7(9)8-5-3-2-4-6-8;8-7-3-1-6(5-9)2-4-7/h1-11H;2-6H,1H3;1-5H/b11-8+;;.
What are the key properties of 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone?
4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone has a molecular weight of 592.33 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone is sourced from PubChem (CID 162251763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).