名称: methyl{4-[4-(1-benzyloxycyclopropyl)-3-ethyl-phenylethynyl]-phenyl}-acetate
SMILES:
CCc1cc(C#Cc2ccc(CC(=O)OC)cc2)ccc1C1(OCc2ccccc2)CC1Molecular Processing
Molecular formula
C29H28O3
Molecular weight
424.54
Exact mass
424.2038
XLogP
5.57
TPSA
35.53
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
7
Heavy atoms
32
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.276
Molar refractivity
126.11
Supplementary Information
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