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131860-80-5 | Benzeneacetic acid, 2-[[6-(4-chloro-2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)- (9CI)
CAS No: 131860-80-5 Catalog No: AG000ZU3 MDL No:
Product Description
Catalog Number:
AG000ZU3
Chemical Name:
Benzeneacetic acid, 2-[[6-(4-chloro-2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)- (9CI)
CAS Number:
131860-80-5
Molecular Formula:
C22H16ClN3O5
Molecular Weight:
437.8325
IUPAC Name:
methyl (E)-2-[2-[6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
InChI:
InChI=1S/C22H16ClN3O5/c1-28-12-17(22(27)29-2)16-5-3-4-6-19(16)31-21-10-20(25-13-26-21)30-18-8-7-15(23)9-14(18)11-24/h3-10,12-13H,1-2H3/b17-12+
InChI Key:
CUJDXGQTUGMHRF-SFQUDFHCSA-N
SMILES:
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccc(cc1C#N)Cl)/C(=O)OC
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
437.078g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
437.836g/mol
Monoisotopic Mass:
437.078g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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