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750607-51-3 | 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CAS No: 750607-51-3 Catalog No: AG019HMA MDL No:MFCD03656263
Product Description
Catalog Number:
AG019HMA
Chemical Name:
2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CAS Number:
750607-51-3
Molecular Formula:
C20H17NO5
Molecular Weight:
351.3527
MDL Number:
MFCD03656263
IUPAC Name:
2-(1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
InChI:
InChI=1S/C20H17NO5/c1-2-24-11-16-14-5-3-4-6-15(14)19(22)21(20(16)23)10-13-7-8-17-18(9-13)26-12-25-17/h3-9,11H,2,10,12H2,1H3
InChI Key:
AAFAMFFTTABGPZ-UHFFFAOYSA-N
SMILES:
CCOC=C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2c1cccc2
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.111g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.358g/mol
Monoisotopic Mass:
351.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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