1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde

C42H36Br2N2O4 — CID 158679734

IUPAC1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde
SMILESCC(=O)c1ccc(Br)cc1.CCO.O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1ccc(Br)cc1.O=Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H14BrNO.C12H9NO.C8H7BrO.C2H6O/c21-19-10-8-17(9-11-19)20(23)12-5-15-3-6-16(7-4-15)18-2-1-13-22-14-18;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;1-6(10)7-2-4-8(9)5-3-7;1-2-3/h1-14H;1-9H;2-5H,1H3;3H,2H2,1H3/b12-5+;;;
InChIKeyIEYTYKGDQBNJRT-VEQYZDBVSA-N
MW792.57 g/mol
LogP10.62
Rot. Bonds7

About 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde

1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde (PubChem CID 158679734) has the molecular formula C42H36Br2N2O4 and a molecular weight of 792.57 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde
PubChem CID158679734
Molecular FormulaC42H36Br2N2O4
Molecular Weight792.57 g/mol
Exact Mass790.10
IUPAC Name1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde
SMILESCC(=O)c1ccc(Br)cc1.CCO.O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1ccc(Br)cc1.O=Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C20H14BrNO.C12H9NO.C8H7BrO.C2H6O/c21-19-10-8-17(9-11-19)20(23)12-5-15-3-6-16(7-4-15)18-2-1-13-22-14-18;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;1-6(10)7-2-4-8(9)5-3-7;1-2-3/h1-14H;1-9H;2-5H,1H3;3H,2H2,1H3/b12-5+;;;
InChIKeyIEYTYKGDQBNJRT-VEQYZDBVSA-N
XLogP10.62
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.57
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-Bromobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate
CID 139059270
10,10-Bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one
CID 19606104
4-[5-(4-Bromophenyl)-2-pyridinyl]benzaldehyde
CID 19867183
4-[6-(4-Bromophenyl)-3-pyridinyl]benzaldehyde
CID 19867344
N-[5,5-bis(4-bromophenyl)pent-4-enyl]-N-(4-pyridin-3-ylbutyl)benzamide
CID 23051630
4-[4,5-Bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
CID 58312534
4-[3-Bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
CID 58409334
4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
CID 59118361
3-(4-Bromo-phenyl)-3-(3-methyl-pyridin-2-yl)-1-(2-methyl-pyridin-4-yl)-propan-1-one
CID 67015518
Bis[4-(5-bromo-3-pyridinyl)phenyl]methanone
CID 69203483
Bis(4-bromo-2-pyridin-3-ylphenyl)methanone
CID 70599981
Bis[3-(2-bromo-3-pyridinyl)phenyl]methanone
CID 87732834

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde?
The IUPAC name of 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde (CID 158679734) is 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde?
The canonical SMILES for 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde is CC(=O)c1ccc(Br)cc1.CCO.O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1ccc(Br)cc1.O=Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde?
The InChIKey is IEYTYKGDQBNJRT-VEQYZDBVSA-N. The full InChI is InChI=1S/C20H14BrNO.C12H9NO.C8H7BrO.C2H6O/c21-19-10-8-17(9-11-19)20(23)12-5-15-3-6-16(7-4-15)18-2-1-13-22-14-18;14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12;1-6(10)7-2-4-8(9)5-3-7;1-2-3/h1-14H;1-9H;2-5H,1H3;3H,2H2,1H3/b12-5+;;;.
What are the key properties of 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde?
1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde has a molecular weight of 792.57 g/mol, XLogP of 10.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;(E)-1-(4-bromophenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one;ethanol;4-pyridin-3-ylbenzaldehyde is sourced from PubChem (CID 158679734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).