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Home > Imidazoles > 828265-58-3
828265-58-3 | 2H-1-Benzopyran-2-one, 4-[2-(1H-imidazol-1-yl)ethoxy]-7-methoxy-
CAS No: 828265-58-3 Catalog No: AG0055UE MDL No:
Product Description
Catalog Number:
AG0055UE
Chemical Name:
2H-1-Benzopyran-2-one, 4-[2-(1H-imidazol-1-yl)ethoxy]-7-methoxy-
CAS Number:
828265-58-3
Molecular Formula:
C15H14N2O4
Molecular Weight:
286.2827
IUPAC Name:
4-(2-imidazol-1-ylethoxy)-7-methoxychromen-2-one
InChI:
InChI=1S/C15H14N2O4/c1-19-11-2-3-12-13(9-15(18)21-14(12)8-11)20-7-6-17-5-4-16-10-17/h2-5,8-10H,6-7H2,1H3
InChI Key:
ZEMZVLLWFHEIAM-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)oc(=O)cc2OCCn1cncc1
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.095g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.287g/mol
Monoisotopic Mass:
286.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^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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