1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 51863-81-1

Details:

Identification and Related Records
【Name】
2-Propen-1-one,1-(4-bromophenyl)-3-(4-methoxyphenyl)-
【Iupac name】
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
【CAS Registry number】
51863-81-1
【Synonyms】
Chalcone,4'-bromo-4-methoxy- (6CI,7CI)
1-(4-Bromophenyl)-3-(4-methoxyphenyl)prop-2-enone
1-(4-Bromophenyl)-3-(4-methoxyphenyl)propenone
3-(4-Methoxyphenyl)-1-(4-bromophenyl)-2-propen-1-one
3-(4-Methoxyphenyl)-1-(4-bromophenyl)-2-propene-1-one
4'-Bromo-4-methoxychalcone
NSC 657742
NSC 83480
【Molecular Formula】
C16H13 Br O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1S/C16H13BrO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
【Canonical SMILES】
COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)Br
【Isomers smiles】
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Br
【MOL File】
51863-81-1.mol
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:317.17722 [g/mol]
Molecular Formula:C16H13BrO2
XLogP3:3.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:4
Exact Mass:316.009892
MonoIsotopic Mass:316.009892
Topological Polar Surface Area:26.3
Heavy Atom Count:19
Formal Charge:0
Complexity:311
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:13