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Home > Nitro Compounds > 158575-05-4
158575-05-4 | (2E)-3-(3,4-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CAS No: 158575-05-4 Catalog No: AG00JU3X MDL No:MFCD00089175
Product Description
Catalog Number:
AG00JU3X
Chemical Name:
(2E)-3-(3,4-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CAS Number:
158575-05-4
Molecular Formula:
C17H15NO5
Molecular Weight:
313.3047
MDL Number:
MFCD00089175
IUPAC Name:
(E)-3-(3,4-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
InChI:
InChI=1S/C17H15NO5/c1-22-16-9-7-12(10-17(16)23-2)6-8-15(19)13-4-3-5-14(11-13)18(20)21/h3-11H,1-2H3/b8-6+
InChI Key:
FDKQLSPNBYBNKV-SOFGYWHQSA-N
SMILES:
COc1cc(/C=C/C(=O)c2cccc(c2)[N+](=O)[O-])ccc1OC
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
313.095g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.309g/mol
Monoisotopic Mass:
313.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Synthesis, antimycobacterial activity evaluation, and QSAR studies of chalcone derivatives. | Bioorganic & medicinal chemistry letters 20070315 |
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