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10172-76-6 | 2H-1-Benzopyran-2-one, 3,3'-[[4-(dimethylamino)phenyl]methylene]bis[4-hydroxy-
CAS No: 10172-76-6 Catalog No: AG0005B9 MDL No:
Product Description
Catalog Number:
AG0005B9
Chemical Name:
2H-1-Benzopyran-2-one, 3,3'-[[4-(dimethylamino)phenyl]methylene]bis[4-hydroxy-
CAS Number:
10172-76-6
Molecular Formula:
C27H21NO6
Molecular Weight:
455.4587
IUPAC Name:
3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
InChI:
InChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3
InChI Key:
HNMKRXCKXKYTJO-UHFFFAOYSA-N
SMILES:
O=c1oc2ccccc2c(c1C(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(C)C)O
NSC Number:
373939
Properties
Complexity:
826
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.137g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
455.466g/mol
Monoisotopic Mass:
455.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Coumarin-based inhibitors of human NAD(P)H:quinone oxidoreductase-1. Identification, structure-activity, off-target effects and in vitro human pancreatic cancer toxicity. | Journal of medicinal chemistry 20071213 |
| Coumarin-based inhibitors of HIV integrase. | Journal of medicinal chemistry 19970117 |
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