(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one

C19H20BrNO — CID 5379238

IUPAC(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+
InChIKeyBYLKWMPIZGRAOD-VGOFMYFVSA-N
MW358.28 g/mol
LogP5.19
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one (PubChem CID 5379238) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
PubChem CID5379238
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+
InChIKeyBYLKWMPIZGRAOD-VGOFMYFVSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4,4'-Bis(diethylamino)benzophenone
CID 66663
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
4-Dimethylamino-4'-fluorochalcone
CID 5709047
1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione
CID 222570
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
(E)-1-(4-dimethylaminophenyl)-3-phenylprop-2-en-1-one
CID 5356057
1-[4-(Dimethylamino)phenyl]-2-phenylethane-1,2-dione
CID 231231
1-(4-Bromophenyl)-3-(4-isopropylanilino)-1-propanone
CID 956953
4'-Piperidinoacetophenone
CID 82561
4-(Diethylamino)benzophenone
CID 226270

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one (CID 5379238) is (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The InChIKey is BYLKWMPIZGRAOD-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one has a molecular weight of 358.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5379238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).