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Home > Quinoline > 656233-85-1
656233-85-1 | Benzoic acid, 4-[5-(acetyloxy)-1-methoxy-4-isoquinolinyl]-, methyl ester
CAS No: 656233-85-1 Catalog No: AG006QIW MDL No:
Product Description
Catalog Number:
AG006QIW
Chemical Name:
Benzoic acid, 4-[5-(acetyloxy)-1-methoxy-4-isoquinolinyl]-, methyl ester
CAS Number:
656233-85-1
Molecular Formula:
C20H17NO5
Molecular Weight:
351.3527
IUPAC Name:
methyl 4-(5-acetyloxy-1-methoxyisoquinolin-4-yl)benzoate
InChI:
InChI=1S/C20H17NO5/c1-12(22)26-17-6-4-5-15-18(17)16(11-21-19(15)24-2)13-7-9-14(10-8-13)20(23)25-3/h4-11H,1-3H3
InChI Key:
GOYLKLIPHCTVBJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1cnc(c2c1c(ccc2)OC(=O)C)OC
Properties
Complexity:
502
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:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.358g/mol
Monoisotopic Mass:
351.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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