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Descyano-[(E)-methyl 3-methoxyacrylate] Azoxystrobin

CAT: 0572-TRC-D288170-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D288170-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131860-85-0
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Smiles
CO\C=C(\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3\C(=C/OC)\C(=O)OC)ncn2
Molecular Formula
C26 H24 N2 O8
Molecular Weight
492.477
InChI
InChI=1S/C26H24N2O8/c1-31-14-19(25(29)33-3)17-9-5-7-11-21(17)35-23-13-24(28-16-27-23)36-22-12-8-6-10-18(22)20(15-32-2)26(30)34-4/h5-16H,1-4H3/b19-14+,20-15+
Additionnal Information
IUPAC name: methyl (E)-2-[2-[6-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
Shipping Conditions
Room Temperature

Chemical Information

Dimethyl (2E,2'E)-2,2'-[pyrimidine-4,6-diylbis(oxy-2,1-phenylene)]bis(3-methoxyprop-2-enoate)

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CAS Number131860-85-0
PubChem CID56605177
IUPAC Namemethyl (E)-2-[2-[6-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
Molecular FormulaC26H24N2O8
Molecular Weight492.5
XLogP4
Topological Polar Surface Area115
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity724
SMILES
CO/C=C(\C1=CC=CC=C1OC2=CC(=NC=N2)OC3=CC=CC=C3/C(=C\OC)/C(=O)OC)/C(=O)OC
InChI
InChI=1S/C26H24N2O8/c1-31-14-19(25(29)33-3)17-9-5-7-11-21(17)35-23-13-24(28-16-27-23)36-22-12-8-6-10-18(22)20(15-32-2)26(30)34-4/h5-16H,1-4H3/b19-14+,20-15+
InChIKey
BRBWXPDAJKZQEP-PXXPDPNMSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl (2E,2'E)-2,2'-[pyrimidine-4,6-diylbis(oxy-2,1-phenylene)]bis(3-methoxyprop-2-enoate)
CAS: 131860-85-0
CID: 56605177
Formula: C26H24N2O8
MW: 492.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass492.15326573
Monoisotopic Mass492.15326573
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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