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131860-40-7 | Benzeneacetic acid, 2-[[6-(2-hydroxyphenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)- (9CI)
CAS No: 131860-40-7 Catalog No: AG000ZU4 MDL No:
Product Description
Catalog Number:
AG000ZU4
Chemical Name:
Benzeneacetic acid, 2-[[6-(2-hydroxyphenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)- (9CI)
CAS Number:
131860-40-7
Molecular Formula:
C21H18N2O6
Molecular Weight:
394.3774
IUPAC Name:
methyl (E)-2-[2-[6-(2-hydroxyphenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
InChI:
InChI=1S/C21H18N2O6/c1-26-12-15(21(25)27-2)14-7-3-5-9-17(14)28-19-11-20(23-13-22-19)29-18-10-6-4-8-16(18)24/h3-13,24H,1-2H3/b15-12+
InChI Key:
YNADFEGFUROIDY-NTCAYCPXSA-N
SMILES:
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1O)/C(=O)OC
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
394.116g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.383g/mol
Monoisotopic Mass:
394.116g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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