2-[(4-Fluorophenyl)methylene]-3-(phenylmethyl)butanedioic acid
C18H15FO4
2407652-42-8 Copyright (C) 2025 ACS
 23 24  0  0  0  0  0  0  0  0999 V2000
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  3  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
2407652-42-8

> <ca.index.name>
Butanedioic acid, 2-[(4-fluorophenyl)methylene]-3-(phenylmethyl)-

> <molecular.formula>
C18H15FO4

> <smiles.canonical>
O=C(O)C(=CC1=CC=C(F)C=C1)C(C(=O)O)CC=2C=CC=CC2

> <molecular.weight>
314.31

> <boiling.point.predicted>
508.280±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.342±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.782±0.10    Most Acidic Temp: 25 °C

$$$$
