Chem Carbethoxymethylenetriphenylphosphorane Gmfine

Compound 23
  CheckMol                        TMF02:r0:m0
MF=C22H21O2P MW=348.38
 25 27  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.5332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.5084   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.7419   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.7419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    2.2998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3353    2.2998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1499   -2.2627   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.2503   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.0247   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7063   -2.2998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5965    0.0247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    3.8329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3477    3.8329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3601   -3.7588   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2735   -3.7588   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.7171   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.9922   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5841    1.5579   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -0.7171   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495    4.5995   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0618   -4.5006   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9813   -2.2256   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1930    0.0495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -0.6924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6 02  0  1  0  0
  2  7 01  0  1  0  0
  3  8 02  0  1  0  0
  3  9 01  0  1  0  0
  4 10 02  0  1  0  0
  4 11 01  0  1  0  0
  5 12  1  0  0  0  0
  6 13 01  0  1  0  0
  7 14 02  0  1  0  0
  8 15 01  0  1  0  0
  9 16 02  0  1  0  0
 10 17 01  0  1  0  0
 11 18 02  0  1  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21 02  0  1  0  0
 15 22 02  0  1  0  0
 17 23 02  0  1  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 21 01  0  1  0  0
 16 22 01  0  1  0  0
 18 23 01  0  1  0  0
M  END

CarbethoxymethyleneTriphenylphosphorane

₹ 0.00 0.00

Chemical Name - CarbethoxymethyleneTriphenylphosphorane
Mol Weight - 348.381
Smiles - CCOC(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=O

Property Name	Property Value
Mol Name	CarbethoxymethyleneTriphenylphosphorane
Molweight	348.381
Monoisotopic Mass	348.127917
Clogp	5.0328
Clogs	-5.181
H Acceptors	2
Total Surface Area	277.28
Relative Psa	0.097447
Polar Surface Area	36.11
Druglikeness	-14.802
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4
Molecular Flexibility	0.43526
Molecular Complexity	0.71581
Fragments	1
Non H Atoms	25
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	4
Symmetric Atoms	14
Smiles	CCOC(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=O
InChIKey	InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChI	IIHPVYJPDKJYOU-UHFFFAOYSA-N

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CarbethoxymethyleneTriphenylphosphorane