Hydrochloric Acid → methyl 8-[{4-[(4-butylphenyl)ethynyl]benzyl}(2,2-dimethyl-4-oxo-4H-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate

HRID 187199Notes

Reaction equation

HRID 187199 reaction equation
[CH2:2]([CH2:3][CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([CH2:18][NH:19][c:20]3[cH:21][c:22]4[c:23]([cH:31][cH:32]3)[O:24][C:25]([CH3:29])([CH3:30])[O:26][C:27]4=[O:28])[cH:33][cH:34]2)[cH:10][cH:11]1.[Cl:35][C:36]([CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][C:43](=[O:44])[O:45][CH3:46])=[O:47].[ClH:1]>>[CH2:2]([CH2:3][CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([CH2:18][N:19]([c:20]3[cH:21][c:22]4[c:23]([cH:31][cH:32]3)[O:24][C:25]([CH3:29])([CH3:30])[O:26][C:27]4=[O:28])[C:36]([CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][C:43](=[O:44])[O:45][CH3:46])=[O:47])[cH:33][cH:34]2)[cH:10][cH:11]1

Participants

4

Reactant 3

HCID 313Hydrochloric AcidHCID 4586585Methyl 8-chloro-8-oxooctanoateHCID 114761686-({4-[(4-butylphenyl)ethynyl]benzyl}amino)-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Product 1

HCID 57841326methyl 8-[{4-[(4-butylphenyl)ethynyl]benzyl}(2,2-dimethyl-4-oxo-4H-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate

Sources & evidence

ORD record
ord-f2694293e0174fd68c39810abaa21005
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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