Free Chemical Databases
-
[Synonyms]
MLS000706148
NSC652293
AIDS140457
AIDS-140457
ZINC00643674
NCI60_018348
SMR000229775
AP-006/40679673
Dimethyl 3-(2,4,6-trimethoxyphenyl)isoxazole-4,5-dicarboxylate
[Structure]
[ Properties Computed from Structure]
Molecular Weight 351.30808 [g/mol] Molecular Formula C16H17NO8 XLogP 2.2 H-Bond Donor 0 H-Bond Acceptor 9 Rotatable Bond Count 8 Exact Mass 351.095417 MonoIsotopic Mass 351.095417 Topological Polar Surface Area 106 Heavy Atom Count 25 Formal Charge 0 Complexity 459 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: dimethyl 3-(2,4,6-trimethoxyphenyl)-1,2-oxazole-4,5-dicarboxylate
Canonical SMILES: COC1=CC(=C(C(=C1)OC)C2=NOC(=C2C(=O)OC)C(=O)OC)OC
InChI: InChI=1/C16H17NO8/c1-20-8-6-9(21-2)11(10(7-8)22-3)13-12(15(18)23-4)14
(25-17-13)16(19)24-5/h6-7H,1-5H3
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