Benzoic acid, 4-[4-(methoxymethylene)-1,3-dioxo(2H,4H)isoquinolin-2-yl]-, ethyl ester

SpectraBase Compound ID	KGgnEiYi2nY
InChI	InChI=1S/C20H17NO5/c1-3-26-20(24)13-8-10-14(11-9-13)21-18(22)16-7-5-4-6-15(16)17(12-25-2)19(21)23/h4-12H,3H2,1-2H3/b17-12+
InChIKey	VYGSERHEQLZFSX-SFQUDFHCSA-N Google Search
Mol Weight	351.36 g/mol
Molecular Formula	C20H17NO5
Exact Mass	351.110673 g/mol

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SpectraBase Spectrum ID	2PFS7sKDgxv
Name	Benzoic acid, 4-[4-(methoxymethylene)-1,3-dioxo(2H,4H)isoquinolin-2-yl]-, ethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	351.110672646 u
Formula	C20H17NO5
InChI	InChI=1S/C20H17NO5/c1-3-26-20(24)13-8-10-14(11-9-13)21-18(22)16-7-5-4-6-15(16)17(12-25-2)19(21)23/h4-12H,3H2,1-2H3/b17-12+
InChIKey	VYGSERHEQLZFSX-SFQUDFHCSA-N
Molecular Weight	351.358 g/mol
SMILES	C1=CC=C2C(=C1)C(N(C(\C2=C/OC)=O)C1=CC=C(C(OCC)=O)C=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.805429