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102595-03-9 | 2H-1-Benzopyran-2-one, 3,3'-(2-furanylmethylene)bis[4-hydroxy-
CAS No: 102595-03-9 Catalog No: AG0007V1 MDL No:
Product Description
Catalog Number:
AG0007V1
Chemical Name:
2H-1-Benzopyran-2-one, 3,3'-(2-furanylmethylene)bis[4-hydroxy-
CAS Number:
102595-03-9
Molecular Formula:
C23H14O7
Molecular Weight:
402.3531
IUPAC Name:
3-[furan-2-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
InChI:
InChI=1S/C23H14O7/c24-20-12-6-1-3-8-14(12)29-22(26)18(20)17(16-10-5-11-28-16)19-21(25)13-7-2-4-9-15(13)30-23(19)27/h1-11,17,24-25H
InChI Key:
DPCBACPQYAAEEZ-UHFFFAOYSA-N
SMILES:
O=c1oc2ccccc2c(c1C(c1c(=O)oc2c(c1O)cccc2)c1ccco1)O
NSC Number:
686386
Properties
Complexity:
739
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.074g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
402.358g/mol
Monoisotopic Mass:
402.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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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