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100079-39-8 | 2-Propen-1-one, 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)-, (E)- (9CI)
CAS No: 100079-39-8 Catalog No: AG0000UI MDL No:MFCD19441024
Product Description
Catalog Number:
AG0000UI
Chemical Name:
2-Propen-1-one, 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)-, (E)- (9CI)
CAS Number:
100079-39-8
Molecular Formula:
C18H18O6
Molecular Weight:
330.3319
MDL Number:
MFCD19441024
IUPAC Name:
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
InChI:
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
InChI Key:
CRKKMWPCJTZZRE-CMDGGOBGSA-N
SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1OC)O)OC
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
330.11g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
330.336g/mol
Monoisotopic Mass:
330.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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