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147489-06-3 | 1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)-
CAS No: 147489-06-3 Catalog No: AG001EX2 MDL No:MFCD12911897
Product Description
Catalog Number:
AG001EX2
Chemical Name:
1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)-
CAS Number:
147489-06-3
Molecular Formula:
C32H36FNO4
Molecular Weight:
517.6309
MDL Number:
MFCD12911897
IUPAC Name:
tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI:
InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
InChI Key:
GTJPCLUSFUIHTP-KAAYJFPCSA-N
SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc3c(c2c2ccc(cc2)F)cccc3)C2CC2)OC(O1)(C)C
Properties
Complexity:
841
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
517.263g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
517.641g/mol
Monoisotopic Mass:
517.263g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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