B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N(C)C(=O)NCCCCCCC
Name: 3-heptyl-1-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N(C)C(=O)NCCCCCCC

Molecular Processing

Molecular formula
C21H35BN2O3
Molecular weight
374.33
Exact mass
374.2741
XLogP
4.1
TPSA
50.8
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
8
Heavy atoms
27
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.667
Molar refractivity
112.72

Supplementary Information

InChIKey: AFDUFQNLQBCZKD-UHFFFAOYSA-N
Synonyme
SCHEMBL2086793AFDUFQNLQBCZKD-UHFFFAOYSA-N3-heptyl-1-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea3-heptyl-1-methyl-1-[3-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)phenyl]urea3-heptyl-1-methyl-1-[3-(4,4,5,5-tetramethyl[1.3.2]dioxaborolan-2-yl)phenyl]urea
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