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26270-59-7 | 2-Propen-1-one, 1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-5-benzofuranyl]-3-(4-methoxyphenyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 26270-59-7 Catalog No: AG002SJ2 MDL No:
Product Description
Catalog Number:
AG002SJ2
Chemical Name:
2-Propen-1-one, 1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-5-benzofuranyl]-3-(4-methoxyphenyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
26270-59-7
Molecular Formula:
C28H31NO10
Molecular Weight:
541.5464
IUPAC Name:
2-[[4,7-dimethoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
InChI:
InChI=1S/C24H27NO6.C4H4O4/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5;5-3(6)1-2-4(7)8/h6-12,14H,13,15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b11-8+;2-1-
InChI Key:
ONRGIIUCHWIUMG-CNEOMQSYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.COc1c(C(=O)C=Cc2ccc(cc2)OC)c(OCCN(C)C)c(c2c1cco2)OC
EC Number:
247-575-6
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
541.195g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
541.553g/mol
Monoisotopic Mass:
541.195g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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