Free Chemical Databases
-
[Synonyms]
NSC226268
[Structure]
[ Properties Computed from Structure]
Molecular Weight 409.51794 [g/mol] Molecular Formula C25H31NO4 XLogP 4.2 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 7 Tautomer Count 2 Exact Mass 409.225308 MonoIsotopic Mass 409.225308 Topological Polar Surface Area 75.6 Heavy Atom Count 30 Formal Charge 0 Complexity 611 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-(benzoylamino)-3-(3,5-ditert-butyl-4-methoxyphenyl)prop-2-enoic acid
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)C=C(C(=O)O)NC(=O)C2=CC=CC=C2
InChI: InChI=1/C25H31NO4/c1-24(2,3)18-13-16(14-19(21(18)30-7)25(4,
5)6)15-20(23(28)29)26-22(27)17-11-9-8-10-12-17/h8-15H,1-7H3,(H,26,27)(H,
28,29)/f/h26,28H
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