3-({4-[(1E)-2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]phenoxy}methyl)benzoic acid

SpectraBase Compound ID	6Xiiu8oBvlD
InChI	InChI=1S/C25H20N2O4/c1-17-5-2-3-8-23(17)27-24(28)21(15-26)13-18-9-11-22(12-10-18)31-16-19-6-4-7-20(14-19)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b21-13+
InChIKey	IQJCMKYSCJFCAP-FYJGNVAPSA-N Google Search
Mol Weight	412.45 g/mol
Molecular Formula	C25H20N2O4
Exact Mass	412.142307 g/mol

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SpectraBase Spectrum ID	9MQZJGRdi8I
Name	3-({4-[(1E)-2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]phenoxy}methyl)benzoic acid
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C25H20N2O4/c1-17-5-2-3-8-23(17)27-24(28)21(15-26)13-18-9-11-22(12-10-18)31-16-19-6-4-7-20(14-19)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b21-13+
InChIKey	IQJCMKYSCJFCAP-FYJGNVAPSA-N
NMR Offset	15.328
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI_21270_11833
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: 1003209; UBI_ID: UBI-011836
Synonyms	3-({4-[2-cyano-3-oxo-3-(2-toluidino)-1-propenyl]phenoxy}methyl)benzoic acid
Temperature	318 °C