Doconazole
CAS No.:59831-63-9
Synonyms:
Doconazole
Doconazole (USAN)
D03883
59831-63-9
Properties Computed from Structure:
Molecular Weight 481.37048 [g/mol]
Molecular Formula C26H22Cl2N2O3
XLogP 6.3
H-Bond Donor 0
H-Bond Acceptor 5
Rotatable Bond Count 7
Exact Mass 480.100748
MonoIsotopic Mass 480.100748
Topological Polar Surface Area 45.5
Heavy Atom Count 33
Formal Charge 0
Complexity 614
Isotope Atom Count 0
Defined Atom StereoCenter Count 0
Undefined Atom StereoCenter Count 2
Defined Bond StereoCenter Count 0
Undefined Bond StereoCenter Count 0
Covalently-Bonded Unit Count 1
Descriptors Computed from Structure:
IUPAC Name: 1-[[2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,
3-dioxolan-2-yl]methyl]imidazole
Canonical SMILES: C1C(OC(O1)(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-
30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,
15-17H2
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