Acetic Acid → Methyl 4-{[5-methoxy-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)pentyl]amino}benzoate

HRID 291722Notes

Reaction equation

HRID 291722 reaction equation
[C:32](=[O:33])([O-:34])[OH:35].[C:37]([BH3-:38])#[N:39].[CH2:41]([Cl:42])[Cl:43].[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[c:9]1[o:10][c:11]2[c:12]([c:13]1[CH3:14])[cH:15][c:16]([O:19][CH3:20])[cH:17][cH:18]2.[CH3:54][C:55](=[O:56])[OH:57].[CH3:58][CH2:59][N:60]([CH2:61][CH3:62])[CH2:63][CH3:64].[Cl-:49].[Cl-:51].[Cl-:52].[Cl-:53].[NH2:21][c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]1.[Na+:36].[Na+:40].[O:44]1[CH2:45][CH2:46][CH2:47][CH2:48]1.[Ti+4:50]>>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]([c:9]1[o:10][c:11]2[c:12]([c:13]1[CH3:14])[cH:15][c:16]([O:19][CH3:20])[cH:17][cH:18]2)[NH:21][c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 667785075-Methoxy-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)pentan-1-one

Product 1

HCID 66778149Methyl 4-{[5-methoxy-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)pentyl]amino}benzoate

Sources & evidence

ORD record
ord-b0aa466df8f647a3a1de6c43999d36b9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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