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Home > Imidazoles > 828265-57-2
828265-57-2 | 2H-1-Benzopyran-2-one, 4-[2-(1H-imidazol-1-yl)ethoxy]-
CAS No: 828265-57-2 Catalog No: AG008IAZ MDL No:
Product Description
Catalog Number:
AG008IAZ
Chemical Name:
2H-1-Benzopyran-2-one, 4-[2-(1H-imidazol-1-yl)ethoxy]-
CAS Number:
828265-57-2
Molecular Formula:
C14H12N2O3
Molecular Weight:
256.2567
IUPAC Name:
4-(2-imidazol-1-ylethoxy)chromen-2-one
InChI:
InChI=1S/C14H12N2O3/c17-14-9-13(11-3-1-2-4-12(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
InChI Key:
MXJNKMWQNZHBOE-UHFFFAOYSA-N
SMILES:
O=c1cc(OCCn2cncc2)c2c(o1)cccc2
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.261g/mol
Monoisotopic Mass:
256.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. | Journal of medicinal chemistry 20090108 |
| Design, synthesis, and 3D QSAR of novel potent and selective aromatase inhibitors. | Journal of medicinal chemistry 20041230 |
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