[1,1':4',1''-Terphenyl]-2',3'-dicarboxylic acid, 5'-amino-6'-(phenylmethyl)-, dimethyl ester

SpectraBase Compound ID	JMb0ztie30R
InChI	InChI=1S/C29H25NO4/c1-33-28(31)25-23(20-14-8-4-9-15-20)22(18-19-12-6-3-7-13-19)27(30)24(26(25)29(32)34-2)21-16-10-5-11-17-21/h3-17H,18,30H2,1-2H3
InChIKey	HSFFYFCSJXRZIW-UHFFFAOYSA-N Google Search
Mol Weight	451.52 g/mol
Molecular Formula	C29H25NO4
Exact Mass	451.178358 g/mol

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SpectraBase Spectrum ID	5ZiYTQRo2mH
Name	[1,1':4',1''-Terphenyl]-2',3'-dicarboxylic acid, 5'-amino-6'-(phenylmethyl)-, dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	451.178358285 u
Formula	C29H25NO4
InChI	InChI=1S/C29H25NO4/c1-33-28(31)25-23(20-14-8-4-9-15-20)22(18-19-12-6-3-7-13-19)27(30)24(26(25)29(32)34-2)21-16-10-5-11-17-21/h3-17H,18,30H2,1-2H3
InChIKey	HSFFYFCSJXRZIW-UHFFFAOYSA-N
Molecular Weight	451.522 g/mol
SMILES	C1(=C(C(C=2C=CC=CC2)=C(C(=C1C=1C=CC=CC1)CC1=CC=CC=C1)N)C(=O)OC)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.961586