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116057-75-1 | Pyrrolidine, 1-[2-[4-[(1E)-1-(4-iodophenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]-
CAS No: 116057-75-1 Catalog No: AG000BI7 MDL No:MFCD00865557
Product Description
Catalog Number:
AG000BI7
Chemical Name:
Pyrrolidine, 1-[2-[4-[(1E)-1-(4-iodophenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]-
CAS Number:
116057-75-1
Molecular Formula:
C28H30INO
Molecular Weight:
523.4484
MDL Number:
MFCD00865557
IUPAC Name:
1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
InChI:
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
InChI Key:
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
SMILES:
CC/C(=C(\c1ccc(cc1)I)/c1ccc(cc1)OCCN1CCCC1)/c1ccccc1
UNII:
456UXE9867
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
523.137g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
523.458g/mol
Monoisotopic Mass:
523.137g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
12.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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