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89023-00-7 | Benzoic acid, 4-butoxy-, 4-[(4-butylphenyl)azo]-3-iodophenyl ester
CAS No: 89023-00-7 Catalog No: AG0044CN MDL No:
Product Description
Catalog Number:
AG0044CN
Chemical Name:
Benzoic acid, 4-butoxy-, 4-[(4-butylphenyl)azo]-3-iodophenyl ester
CAS Number:
89023-00-7
Molecular Formula:
C27H29IN2O3
Molecular Weight:
556.4352
IUPAC Name:
[4-[(4-butylphenyl)diazenyl]-3-iodophenyl] 4-butoxybenzoate
InChI:
InChI=1S/C27H29IN2O3/c1-3-5-7-20-8-12-22(13-9-20)29-30-26-17-16-24(19-25(26)28)33-27(31)21-10-14-23(15-11-21)32-18-6-4-2/h8-17,19H,3-7,18H2,1-2H3
InChI Key:
YTJUDBUPJQXAKN-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)I)N=Nc1ccc(cc1)CCCC
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.122g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
556.444g/mol
Monoisotopic Mass:
556.122g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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