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80567-35-7 | 1-HYDROXY-4-[[3-METHYL-1-PHENYL-4-[[(1-PHENYL-1H-TETRAZOLE-5-YL)THIO]METHYL]-1H-PYRAZOLE-5-YL]OXY]-N-[2-(TETRADECYLOXY)PHENYL]-2-NAPHTHALENECARBOXAMIDE
CAS No: 80567-35-7 Catalog No: AG005KJ7 MDL No:
Product Description
Catalog Number:
AG005KJ7
Chemical Name:
1-HYDROXY-4-[[3-METHYL-1-PHENYL-4-[[(1-PHENYL-1H-TETRAZOLE-5-YL)THIO]METHYL]-1H-PYRAZOLE-5-YL]OXY]-N-[2-(TETRADECYLOXY)PHENYL]-2-NAPHTHALENECARBOXAMIDE
CAS Number:
80567-35-7
Molecular Formula:
C49H55N7O4S
Molecular Weight:
838.0705
IUPAC Name:
1-hydroxy-4-[5-methyl-2-phenyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyrazol-3-yl]oxy-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
InChI:
InChI=1S/C49H55N7O4S/c1-3-4-5-6-7-8-9-10-11-12-13-24-33-59-44-32-23-22-31-43(44)50-47(58)41-34-45(39-29-20-21-30-40(39)46(41)57)60-48-42(36(2)52-55(48)37-25-16-14-17-26-37)35-61-49-51-53-54-56(49)38-27-18-15-19-28-38/h14-23,25-32,34,57H,3-13,24,33,35H2,1-2H3,(H,50,58)
InChI Key:
KMGTTXLBMOHSIO-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Oc2c(CSc3nnnn3c3ccccc3)c(nn2c2ccccc2)C)c2c(c1O)cccc2
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
837.404g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
838.084g/mol
Monoisotopic Mass:
837.404g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.7
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