CAS 146698-96-6 | 4H-1-Benzopyran-4-one, 7-ethoxy-3-(4-hydroxyphenyl)- | CAS Number 146698-96-6

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146698-96-6 | 4H-1-Benzopyran-4-one, 7-ethoxy-3-(4-hydroxyphenyl)-

CAS No: 146698-96-6 Catalog No: AG001E84 MDL No:

Product Description

Catalog Number:

AG001E84

Chemical Name:

4H-1-Benzopyran-4-one, 7-ethoxy-3-(4-hydroxyphenyl)-

CAS Number:

146698-96-6

Molecular Formula:

C17H14O4

Molecular Weight:

282.2907

IUPAC Name:

7-ethoxy-3-(4-hydroxyphenyl)chromen-4-one

InChI:

InChI=1S/C17H14O4/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-10,18H,2H2,1H3

InChI Key:

YMGLMEIZDQKJBW-UHFFFAOYSA-N

SMILES:

CCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

Properties

Complexity:

409

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

282.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

282.295g/mol

Monoisotopic Mass:

282.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.2

Literature

Title	Journal
Effects of 7-O substitutions on estrogenic and anti-estrogenic activities of daidzein analogues in MCF-7 breast cancer cells.	Journal of medicinal chemistry 20100826
Structure of daidzin, a naturally occurring anti-alcohol-addiction agent, in complex with human mitochondrial aldehyde dehydrogenase.	Journal of medicinal chemistry 20080814
Synthesis of potential antidipsotropic isoflavones: inhibitors of the mitochondrial monoamine oxidase-aldehyde dehydrogenase pathway.	Journal of medicinal chemistry 20010927