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6687-84-9 | Propanedioic acid,2-[(3,4-dihydro-2(1H)-isoquinolinyl)methylene]-, 1,3-diethyl ester
CAS No: 6687-84-9 Catalog No: AG006QAQ MDL No:
Product Description
Catalog Number:
AG006QAQ
Chemical Name:
Propanedioic acid,2-[(3,4-dihydro-2(1H)-isoquinolinyl)methylene]-, 1,3-diethyl ester
CAS Number:
6687-84-9
Molecular Formula:
C17H21NO4
Molecular Weight:
303.3529
IUPAC Name:
diethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)propanedioate
InChI:
InChI=1S/C17H21NO4/c1-3-21-16(19)15(17(20)22-4-2)12-18-10-9-13-7-5-6-8-14(13)11-18/h5-8,12H,3-4,9-11H2,1-2H3
InChI Key:
VVLAIVRYXGJTNL-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=CN1CCc2c(C1)cccc2)C(=O)OCC
NSC Number:
83717
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.147g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.358g/mol
Monoisotopic Mass:
303.147g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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