CCOC(=O)C(CCC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](=O)[O-]
名称: ethyl 4-[4-(4-nitrophenyl)phenyl]-4-oxo-2-(2-phenylethyl)butanoate
SMILES: CCOC(=O)C(CCC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)[N+](=O)[O-]

Molecular Processing

Molecular formula
C26H25NO5
Molecular weight
431.49
Exact mass
431.1733
XLogP
5.65
TPSA
86.51
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
10
Heavy atoms
32
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.231
Molar refractivity
122.37

Supplementary Information

InChIKey: MXPCDDPSXZQMAE-UHFFFAOYSA-N
同義語
SCHEMBL1747949MXPCDDPSXZQMAE-UHFFFAOYSA-Nethyl 4-(4'-nitro-1,1'-biphenyl-4-yl)-4-oxo-2-(2-phenylethyl)butanoate
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