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1143573-33-4 | Propanoic acid, 2-[[1-[3-[4-([1,1'-biphenyl]-4-ylcarbonyl)-2-propylphenoxy]propyl]-1,2,3,4-tetrahydro-5-quinolinyl]oxy]-2-methyl-
CAS No: 1143573-33-4 Catalog No: AG000B5B MDL No:
Product Description
Catalog Number:
AG000B5B
Chemical Name:
Propanoic acid, 2-[[1-[3-[4-([1,1'-biphenyl]-4-ylcarbonyl)-2-propylphenoxy]propyl]-1,2,3,4-tetrahydro-5-quinolinyl]oxy]-2-methyl-
CAS Number:
1143573-33-4
Molecular Formula:
C38H41NO5
Molecular Weight:
591.7358
IUPAC Name:
2-methyl-2-[[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]propanoic acid
InChI:
InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)
InChI Key:
JWJGBYOYIUOQEB-UHFFFAOYSA-N
SMILES:
CCCc1cc(ccc1OCCCN1CCCc2c1cccc2OC(C(=O)O)(C)C)C(=O)c1ccc(cc1)c1ccccc1
Properties
Complexity:
907
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.298g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
591.748g/mol
Monoisotopic Mass:
591.298g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
Literature
| Title | Journal |
|---|---|
| Design and structural analysis of novel pharmacophores for potent and selective peroxisome proliferator-activated receptor gamma agonists. | Journal of medicinal chemistry 20090423 |
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