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141854-25-3 | 1,4-Butanediol, 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenyl-, (R*,R*)- (9CI)
CAS No: 141854-25-3 Catalog No: AG001H9J MDL No:MFCD09751251
Product Description
Catalog Number:
AG001H9J
Chemical Name:
1,4-Butanediol, 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenyl-, (R*,R*)- (9CI)
CAS Number:
141854-25-3
Molecular Formula:
C26H31NO3
Molecular Weight:
405.5292
MDL Number:
MFCD09751251
IUPAC Name:
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylbutane-1,4-diol
InChI:
InChI=1S/C26H31NO3/c1-27(2)18-20-30-24-15-13-23(14-16-24)26(29,22-11-7-4-8-12-22)25(17-19-28)21-9-5-3-6-10-21/h3-16,25,28-29H,17-20H2,1-2H3
InChI Key:
CILUUGLLYLAHMG-UHFFFAOYSA-N
SMILES:
OCC[C@@H]([C@@](c1ccccc1)(c1ccc(cc1)OCCN(C)C)O)c1ccccc1
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.23g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
405.538g/mol
Monoisotopic Mass:
405.23g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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