CCOC(=O)CCCC1=C(C=CC(=C1)OC)Br
Name: ethyl 4-(2-bromo-5-methoxyphenyl)butanoate
SMILES: CCOC(=O)CCCC1=C(C=CC(=C1)OC)Br

Molecular Processing

Molecular formula
C13H17BrO3
Molecular weight
301.18
Exact mass
300.0361
XLogP
3.34
TPSA
35.53
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
17
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.462
Molar refractivity
70.27

Supplementary Information

InChIKey: RFXPTIAAPYXKEA-UHFFFAOYSA-N
Synonyme
SCHEMBL9671446RFXPTIAAPYXKEA-UHFFFAOYSA-Nethyl 4-(2-bromo-5-methoxy phenyl)butyrateethyl -4-(2-bromo-5-methoxy phenyl)butyrate
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